GENERAL INFO

Title: 000007780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.873851157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8093 0.2399 2.1432 2.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0044 -78.6158 -90.0761 2.4014 4.2410 -0.5142

JOB |

Energies

Energy Value Units
SCF Done: -618.873780443 Eh
Zero-point correction 0.291156 Eh
Thermal correction to Energy 0.309048 Eh
Thermal correction to Enthalpy 0.309992 Eh
Thermal correction to Gibbs Free Energy 0.241576 Eh
Sum of electronic and zero-point Energies -618.582625 Eh
Sum of electronic and thermal Energies -618.564733 Eh
Sum of electronic and thermal Enthalpies -618.563789 Eh
Sum of electronic and thermal Free Energies -618.632205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0382 -0.0796 1.9396 2.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2801 -78.6911 -88.8042 1.7018 4.6792 1.2406

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