GENERAL INFO

Title: 000181540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 O 4
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: -1158.10460655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9582 2.1306 0.2759 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4293 -159.3999 -152.6910 -4.8893 1.0015 7.9725

JOB |

Energies

Energy Value Units
SCF Done: -1158.10483959 Eh
Zero-point correction 0.521966 Eh
Thermal correction to Energy 0.547656 Eh
Thermal correction to Enthalpy 0.548601 Eh
Thermal correction to Gibbs Free Energy 0.469657 Eh
Sum of electronic and zero-point Energies -1157.582874 Eh
Sum of electronic and thermal Energies -1157.557183 Eh
Sum of electronic and thermal Enthalpies -1157.556239 Eh
Sum of electronic and thermal Free Energies -1157.635183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7490 -2.2248 -0.1649 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2631 -157.6698 -153.6227 4.3812 -2.1449 8.1615

Report data Creative Commons License
This HTML file Creative Commons License