GENERAL INFO

Title: 000060989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 2
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: -617.632577700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6332 1.1593 0.9579 1.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4282 -82.6697 -85.9868 0.8269 4.5474 1.7812

JOB |

Energies

Energy Value Units
SCF Done: -617.632588894 Eh
Zero-point correction 0.269825 Eh
Thermal correction to Energy 0.285835 Eh
Thermal correction to Enthalpy 0.286779 Eh
Thermal correction to Gibbs Free Energy 0.225917 Eh
Sum of electronic and zero-point Energies -617.362764 Eh
Sum of electronic and thermal Energies -617.346754 Eh
Sum of electronic and thermal Enthalpies -617.345810 Eh
Sum of electronic and thermal Free Energies -617.406672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6080 -1.2591 0.8406 1.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5623 -82.3341 -86.2952 1.3746 -4.4169 -1.4799

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