GENERAL INFO

Title: 000003285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -925.672932426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1436 -1.8573 -0.4162 1.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5778 -122.3849 -130.2100 4.8313 -8.9926 -3.0855

JOB |

Energies

Energy Value Units
SCF Done: -925.672912109 Eh
Zero-point correction 0.388078 Eh
Thermal correction to Energy 0.408070 Eh
Thermal correction to Enthalpy 0.409014 Eh
Thermal correction to Gibbs Free Energy 0.341637 Eh
Sum of electronic and zero-point Energies -925.284834 Eh
Sum of electronic and thermal Energies -925.264842 Eh
Sum of electronic and thermal Enthalpies -925.263898 Eh
Sum of electronic and thermal Free Energies -925.331275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1610 -1.8330 -0.5066 1.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4665 -122.1034 -130.5025 5.4712 -8.7580 -2.6104

Report data Creative Commons License
This HTML file Creative Commons License