GENERAL INFO

Title: 000104880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -886.453928301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8633 1.7038 -3.1807 5.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9976 -116.7298 -126.3510 12.2073 1.1624 3.8043

JOB |

Energies

Energy Value Units
SCF Done: -886.453933419 Eh
Zero-point correction 0.360770 Eh
Thermal correction to Energy 0.379094 Eh
Thermal correction to Enthalpy 0.380038 Eh
Thermal correction to Gibbs Free Energy 0.315968 Eh
Sum of electronic and zero-point Energies -886.093163 Eh
Sum of electronic and thermal Energies -886.074839 Eh
Sum of electronic and thermal Enthalpies -886.073895 Eh
Sum of electronic and thermal Free Energies -886.137965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8806 1.6683 3.1786 5.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4859 -116.7937 -126.5633 -12.6288 1.4794 -3.7485

Report data Creative Commons License
This HTML file Creative Commons License