GENERAL INFO

Title: 000138296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12
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: -311.582895716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5753 0.0773 0.0551 0.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3477 -46.7344 -51.7748 0.4693 -0.1329 0.3107

JOB |

Energies

Energy Value Units
SCF Done: -311.582897913 Eh
Zero-point correction 0.174596 Eh
Thermal correction to Energy 0.183067 Eh
Thermal correction to Enthalpy 0.184011 Eh
Thermal correction to Gibbs Free Energy 0.142164 Eh
Sum of electronic and zero-point Energies -311.408302 Eh
Sum of electronic and thermal Energies -311.399831 Eh
Sum of electronic and thermal Enthalpies -311.398887 Eh
Sum of electronic and thermal Free Energies -311.440734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5757 0.0655 0.0651 0.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3526 -46.7477 -51.7828 0.4581 -0.0311 0.2777

Report data Creative Commons License
This HTML file Creative Commons License