GENERAL INFO

Title: 000086584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -967.378531478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4998 2.0977 0.9326 2.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2289 -133.3103 -140.2908 6.4527 -7.0535 -2.8558

JOB |

Energies

Energy Value Units
SCF Done: -967.378547733 Eh
Zero-point correction 0.462513 Eh
Thermal correction to Energy 0.484718 Eh
Thermal correction to Enthalpy 0.485662 Eh
Thermal correction to Gibbs Free Energy 0.413161 Eh
Sum of electronic and zero-point Energies -966.916034 Eh
Sum of electronic and thermal Energies -966.893829 Eh
Sum of electronic and thermal Enthalpies -966.892885 Eh
Sum of electronic and thermal Free Energies -966.965386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5049 -2.0698 -0.9905 2.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0530 -133.2799 -140.4864 -6.9071 6.7642 -2.6860

Report data Creative Commons License
This HTML file Creative Commons License