GENERAL INFO

Title: 000136422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69632
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: -311.544732018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5212 0.0000 0.0664 0.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0420 -48.0310 -49.7033 -0.0001 0.6787 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -311.544737241 Eh
Zero-point correction 0.177071 Eh
Thermal correction to Energy 0.184248 Eh
Thermal correction to Enthalpy 0.185192 Eh
Thermal correction to Gibbs Free Energy 0.145549 Eh
Sum of electronic and zero-point Energies -311.367666 Eh
Sum of electronic and thermal Energies -311.360489 Eh
Sum of electronic and thermal Enthalpies -311.359545 Eh
Sum of electronic and thermal Free Energies -311.399189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5218 0.0000 0.0616 0.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1197 -48.0309 -49.7150 -0.0001 0.6796 0.0002

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