GENERAL INFO

Title: 000140267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72852
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: -311.526587081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7708 -0.4828 0.0453 0.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6326 -48.3533 -51.5371 -0.1129 0.4935 -0.2652

JOB |

Energies

Energy Value Units
SCF Done: -311.526590317 Eh
Zero-point correction 0.171804 Eh
Thermal correction to Energy 0.182166 Eh
Thermal correction to Enthalpy 0.183110 Eh
Thermal correction to Gibbs Free Energy 0.134459 Eh
Sum of electronic and zero-point Energies -311.354786 Eh
Sum of electronic and thermal Energies -311.344424 Eh
Sum of electronic and thermal Enthalpies -311.343480 Eh
Sum of electronic and thermal Free Energies -311.392132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7714 -0.4825 0.0379 0.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7869 -48.3283 -51.5453 -0.1617 0.4999 -0.2128

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