GENERAL INFO

Title: 000017497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11662
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: -311.576107918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9181 0.0234 -0.0013 0.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3309 -46.5302 -52.3572 0.2052 -0.2096 -0.4803

JOB |

Energies

Energy Value Units
SCF Done: -311.576104411 Eh
Zero-point correction 0.176271 Eh
Thermal correction to Energy 0.184086 Eh
Thermal correction to Enthalpy 0.185031 Eh
Thermal correction to Gibbs Free Energy 0.144352 Eh
Sum of electronic and zero-point Energies -311.399834 Eh
Sum of electronic and thermal Energies -311.392018 Eh
Sum of electronic and thermal Enthalpies -311.391074 Eh
Sum of electronic and thermal Free Energies -311.431752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9180 -0.0280 0.0037 0.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4146 -46.5285 -52.3650 -0.2641 0.1983 -0.4359

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