GENERAL INFO

Title: 000150954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 1
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: -852.971941508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3672 0.6614 -2.9881 5.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0914 -121.4447 -133.1673 -2.7864 15.8916 2.0326

JOB |

Energies

Energy Value Units
SCF Done: -852.971958814 Eh
Zero-point correction 0.429711 Eh
Thermal correction to Energy 0.449586 Eh
Thermal correction to Enthalpy 0.450530 Eh
Thermal correction to Gibbs Free Energy 0.383109 Eh
Sum of electronic and zero-point Energies -852.542248 Eh
Sum of electronic and thermal Energies -852.522373 Eh
Sum of electronic and thermal Enthalpies -852.521429 Eh
Sum of electronic and thermal Free Energies -852.588850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3359 0.7501 3.0123 5.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4040 -121.5403 -133.4066 3.2329 16.2690 -2.3417

Report data Creative Commons License
This HTML file Creative Commons License