GENERAL INFO

Title: 000138310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6
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: -269.861410155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1491 0.0000 -0.0131 0.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6991 -37.7059 -43.4854 0.0001 1.2297 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -269.861419058 Eh
Zero-point correction 0.102677 Eh
Thermal correction to Energy 0.108051 Eh
Thermal correction to Enthalpy 0.108995 Eh
Thermal correction to Gibbs Free Energy 0.073849 Eh
Sum of electronic and zero-point Energies -269.758742 Eh
Sum of electronic and thermal Energies -269.753368 Eh
Sum of electronic and thermal Enthalpies -269.752424 Eh
Sum of electronic and thermal Free Energies -269.787570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1493 0.0000 0.0102 0.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5211 -37.7057 -43.6788 0.0000 -0.0030 0.0000

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