GENERAL INFO

Title: 000145016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79635
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: -311.543103675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9855 0.5032 0.0657 1.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3829 -45.8629 -52.9599 0.8361 -1.4787 -0.1294

JOB |

Energies

Energy Value Units
SCF Done: -311.543104915 Eh
Zero-point correction 0.171497 Eh
Thermal correction to Energy 0.181295 Eh
Thermal correction to Enthalpy 0.182239 Eh
Thermal correction to Gibbs Free Energy 0.137143 Eh
Sum of electronic and zero-point Energies -311.371608 Eh
Sum of electronic and thermal Energies -311.361810 Eh
Sum of electronic and thermal Enthalpies -311.360866 Eh
Sum of electronic and thermal Free Energies -311.405962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0794 -0.2431 -0.0688 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0627 -46.3651 -52.9544 -1.0897 1.4532 0.3151

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