GENERAL INFO

Title: 000251203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.493494412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8930 -0.4566 1.5828 1.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5282 -81.5812 -86.0306 1.9543 3.0400 2.3164

JOB |

Energies

Energy Value Units
SCF Done: -616.493498479 Eh
Zero-point correction 0.250659 Eh
Thermal correction to Energy 0.265205 Eh
Thermal correction to Enthalpy 0.266149 Eh
Thermal correction to Gibbs Free Energy 0.207753 Eh
Sum of electronic and zero-point Energies -616.242840 Eh
Sum of electronic and thermal Energies -616.228294 Eh
Sum of electronic and thermal Enthalpies -616.227350 Eh
Sum of electronic and thermal Free Energies -616.285746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8011 0.4720 -1.6269 1.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2425 -81.7493 -85.9682 -1.1122 -3.9897 2.1074

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