GENERAL INFO

Title: 000139904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74103
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: -311.561067685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5651 -45.2522 -54.7625 0.5551 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -311.561066902 Eh
Zero-point correction 0.171401 Eh
Thermal correction to Energy 0.181353 Eh
Thermal correction to Enthalpy 0.182297 Eh
Thermal correction to Gibbs Free Energy 0.136548 Eh
Sum of electronic and zero-point Energies -311.389666 Eh
Sum of electronic and thermal Energies -311.379714 Eh
Sum of electronic and thermal Enthalpies -311.378770 Eh
Sum of electronic and thermal Free Energies -311.424518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5731 -45.2441 -54.7625 -0.5883 0.0004 -0.0006

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