GENERAL INFO

Title: 000133160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68546
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: -931.664565216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 0.9556 0.8820 1.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7655 -139.0864 -135.7104 3.0193 -5.2856 -6.6471

JOB |

Energies

Energy Value Units
SCF Done: -931.664486266 Eh
Zero-point correction 0.492697 Eh
Thermal correction to Energy 0.520009 Eh
Thermal correction to Enthalpy 0.520953 Eh
Thermal correction to Gibbs Free Energy 0.430432 Eh
Sum of electronic and zero-point Energies -931.171790 Eh
Sum of electronic and thermal Energies -931.144477 Eh
Sum of electronic and thermal Enthalpies -931.143533 Eh
Sum of electronic and thermal Free Energies -931.234054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2718 1.0583 -0.8224 1.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4660 -140.5293 -134.5409 -1.2944 -6.4087 5.6541

Report data Creative Commons License
This HTML file Creative Commons License