GENERAL INFO

Title: 000192879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -931.701142844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1030 0.3601 0.1325 1.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0828 -137.5944 -139.6275 12.5630 4.1112 0.4179

JOB |

Energies

Energy Value Units
SCF Done: -931.701171607 Eh
Zero-point correction 0.496316 Eh
Thermal correction to Energy 0.522780 Eh
Thermal correction to Enthalpy 0.523724 Eh
Thermal correction to Gibbs Free Energy 0.435328 Eh
Sum of electronic and zero-point Energies -931.204856 Eh
Sum of electronic and thermal Energies -931.178392 Eh
Sum of electronic and thermal Enthalpies -931.177448 Eh
Sum of electronic and thermal Free Energies -931.265844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1025 -0.3845 -0.0092 1.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8078 -137.5947 -139.6561 13.3442 0.6241 0.2874

Report data Creative Commons License
This HTML file Creative Commons License