GENERAL INFO

Title: 000136128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -233.010461352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3868 0.0000 -0.0044 0.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1330 -35.0958 -37.0811 0.0000 0.0688 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -233.010461563 Eh
Zero-point correction 0.119803 Eh
Thermal correction to Energy 0.124582 Eh
Thermal correction to Enthalpy 0.125526 Eh
Thermal correction to Gibbs Free Energy 0.092119 Eh
Sum of electronic and zero-point Energies -232.890659 Eh
Sum of electronic and thermal Energies -232.885880 Eh
Sum of electronic and thermal Enthalpies -232.884936 Eh
Sum of electronic and thermal Free Energies -232.918342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3868 0.0000 0.0078 0.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1145 -35.0958 -37.0833 0.0000 -0.0020 -0.0001

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