GENERAL INFO

Title: 000242488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O2
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: -931.701825355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2934 0.0246 -0.5242 1.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5523 -137.0976 -132.5757 16.1660 -7.8660 -1.0165

JOB |

Energies

Energy Value Units
SCF Done: -931.701789426 Eh
Zero-point correction 0.503099 Eh
Thermal correction to Energy 0.525039 Eh
Thermal correction to Enthalpy 0.525983 Eh
Thermal correction to Gibbs Free Energy 0.454470 Eh
Sum of electronic and zero-point Energies -931.198690 Eh
Sum of electronic and thermal Energies -931.176751 Eh
Sum of electronic and thermal Enthalpies -931.175807 Eh
Sum of electronic and thermal Free Energies -931.247319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2960 -0.0225 -0.5184 1.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2485 -137.3556 -132.6520 16.5544 7.7237 0.9612

Report data Creative Commons License
This HTML file Creative Commons License