GENERAL INFO

Title: 000139367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71424
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: -311.518713460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4014 -50.2697 -48.4047 0.0000 0.8098 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -311.518709679 Eh
Zero-point correction 0.176648 Eh
Thermal correction to Energy 0.183555 Eh
Thermal correction to Enthalpy 0.184499 Eh
Thermal correction to Gibbs Free Energy 0.145233 Eh
Sum of electronic and zero-point Energies -311.342061 Eh
Sum of electronic and thermal Energies -311.335155 Eh
Sum of electronic and thermal Enthalpies -311.334211 Eh
Sum of electronic and thermal Free Energies -311.373476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4201 -50.2697 -48.3861 0.0000 0.7980 0.0000

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