GENERAL INFO

Title: 000145760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79111
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: -925.665388772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9203 -3.3796 1.2545 3.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8095 -123.8554 -132.6597 8.4692 4.3971 1.5753

JOB |

Energies

Energy Value Units
SCF Done: -925.665388551 Eh
Zero-point correction 0.387516 Eh
Thermal correction to Energy 0.407678 Eh
Thermal correction to Enthalpy 0.408622 Eh
Thermal correction to Gibbs Free Energy 0.340785 Eh
Sum of electronic and zero-point Energies -925.277873 Eh
Sum of electronic and thermal Energies -925.257711 Eh
Sum of electronic and thermal Enthalpies -925.256767 Eh
Sum of electronic and thermal Free Energies -925.324604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9151 3.4126 1.1657 3.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8130 -124.1244 -132.5449 8.3605 -4.5697 -1.8292

Report data Creative Commons License
This HTML file Creative Commons License