GENERAL INFO

Title: 000136709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69376
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: -233.024640874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7611 -0.5268 -0.0075 0.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9466 -35.5739 -38.9179 0.2836 -0.0148 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -233.024640403 Eh
Zero-point correction 0.115668 Eh
Thermal correction to Energy 0.123418 Eh
Thermal correction to Enthalpy 0.124362 Eh
Thermal correction to Gibbs Free Energy 0.083396 Eh
Sum of electronic and zero-point Energies -232.908972 Eh
Sum of electronic and thermal Energies -232.901222 Eh
Sum of electronic and thermal Enthalpies -232.900278 Eh
Sum of electronic and thermal Free Energies -232.941244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7661 -0.5196 0.0080 0.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9376 -35.5876 -38.9179 -0.3648 -0.0165 -0.0006

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