GENERAL INFO

Title: /base-reactants/base-reactants-6cnnaph/base-reactants-6cnnaph-opt base_reactants_6cnnaph
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5231
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C11H7N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -477.217087591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8025 0.7355 -0.1652 4.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6602 -71.2401 -60.2676 -4.7502 0.7361 4.2287

JOB |

Energies

Energy Value Units
SCF Done: -477.217087591 Eh
Zero-point correction 0.142678 Eh
Thermal correction to Energy 0.151507 Eh
Thermal correction to Enthalpy 0.152451 Eh
Thermal correction to Gibbs Free Energy 0.108578 Eh
Sum of electronic and zero-point Energies -477.074410 Eh
Sum of electronic and thermal Energies -477.065581 Eh
Sum of electronic and thermal Enthalpies -477.064637 Eh
Sum of electronic and thermal Free Energies -477.108510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8025 0.7355 -0.1652 4.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6602 -71.2401 -60.2676 -4.7501 0.7361 4.2287

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