GENERAL INFO

Title: 000012668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.337592321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0098 0.0000 0.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7541 -71.0971 -77.4726 -0.0138 3.9722 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -467.337602551 Eh
Zero-point correction 0.266006 Eh
Thermal correction to Energy 0.278132 Eh
Thermal correction to Enthalpy 0.279077 Eh
Thermal correction to Gibbs Free Energy 0.228576 Eh
Sum of electronic and zero-point Energies -467.071596 Eh
Sum of electronic and thermal Energies -467.059470 Eh
Sum of electronic and thermal Enthalpies -467.058526 Eh
Sum of electronic and thermal Free Energies -467.109027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0098 0.0000 0.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6787 -71.0970 -77.5479 -0.0063 3.9265 0.0117

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