GENERAL INFO

Title: /def2SVP/APFD B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321919
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C3H NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -347.495294082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5873 -42.5873 -34.5879 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.495294082 Eh
Zero-point correction 0.151856 Eh
Thermal correction to Energy 0.157891 Eh
Thermal correction to Enthalpy 0.158835 Eh
Thermal correction to Gibbs Free Energy 0.123319 Eh
Sum of electronic and zero-point Energies -347.343438 Eh
Sum of electronic and thermal Energies -347.337403 Eh
Sum of electronic and thermal Enthalpies -347.336459 Eh
Sum of electronic and thermal Free Energies -347.371975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5873 -42.5873 -34.5879 0.0000 0.0000 -0.0000

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