GENERAL INFO

Title: 000030607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20749
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: -967.372621015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1873 -1.1348 0.7933 1.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2661 -132.2519 -143.3414 -6.5189 -1.1835 2.2453

JOB |

Energies

Energy Value Units
SCF Done: -967.372541846 Eh
Zero-point correction 0.459069 Eh
Thermal correction to Energy 0.481635 Eh
Thermal correction to Enthalpy 0.482579 Eh
Thermal correction to Gibbs Free Energy 0.408728 Eh
Sum of electronic and zero-point Energies -966.913473 Eh
Sum of electronic and thermal Energies -966.890907 Eh
Sum of electronic and thermal Enthalpies -966.889962 Eh
Sum of electronic and thermal Free Energies -966.963814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1776 1.1904 0.7091 1.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4585 -132.4614 -143.0459 -6.3341 1.7443 -3.1357

Report data Creative Commons License
This HTML file Creative Commons License