Job type: Single-point energy calculation plus second derivatives, including harmonic vibrational analysis

Method: Hartree-Fock (HF)

Basis set: STO-3G

SCF Type: Restricted Open-shell Hartree-Fock (ROHF)

Stoichiometric formula: C12H9

Number of atoms: 21

Molecular multiplicity: 2

Molecular charge: 0

Dipole moment (Debye): 0.68

E(Hartree) = -453.9810242

E(kcal/mol) = -284877.63

Program terminated normally: Yes

-----------------ADDITIONAL INFORMATION-----------------

---Thermochemistry at 298.15 K---

ZPE (Hartree/molecule) = 0.197373

ZPE (kcal/mol) = 123.854

E (kcal/mol) = 128.504

H (kcal/mol) = 129.096

G (kcal/mol) = 102.874

S (cal/mol-K) = 87.950

---Calculated Charges---

Atom Mulliken Lowdin

1 C -0.05 -0.03

2 C -0.08 -0.05

3 C -0.00 -0.00

4 C -0.01 -0.02

5 C -0.13 -0.05

6 H +0.06 +0.03

7 H +0.06 +0.03

8 H +0.08 +0.05

9 H +0.08 +0.05

10 C +0.03 +0.02

11 C -0.09 -0.05

12 C -0.07 -0.04

13 C -0.01 -0.01

14 C +0.02 +0.02

15 C -0.10 -0.06

16 H +0.06 +0.03

17 H +0.06 +0.03

18 H +0.06 +0.03

19 C -0.13 -0.06

20 H +0.08 +0.04

21 H +0.08 +0.04