GENERAL INFO

Title: 000136059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69939
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: -311.570868543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0756 0.1087 0.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0094 -48.7701 -49.0236 0.0001 -0.0002 0.6456

JOB |

Energies

Energy Value Units
SCF Done: -311.570830558 Eh
Zero-point correction 0.178856 Eh
Thermal correction to Energy 0.185137 Eh
Thermal correction to Enthalpy 0.186081 Eh
Thermal correction to Gibbs Free Energy 0.148747 Eh
Sum of electronic and zero-point Energies -311.391974 Eh
Sum of electronic and thermal Energies -311.385693 Eh
Sum of electronic and thermal Enthalpies -311.384749 Eh
Sum of electronic and thermal Free Energies -311.422084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0695 0.1130 0.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0098 -48.7031 -49.0922 0.0002 0.0001 -0.6304

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