GENERAL INFO

Title: 000101967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 O 3
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: -1046.11073778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8216 -2.0676 2.7670 4.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2292 -140.4423 -155.4552 -2.3288 1.3307 3.3831

JOB |

Energies

Energy Value Units
SCF Done: -1046.11066401 Eh
Zero-point correction 0.535953 Eh
Thermal correction to Energy 0.559703 Eh
Thermal correction to Enthalpy 0.560647 Eh
Thermal correction to Gibbs Free Energy 0.486635 Eh
Sum of electronic and zero-point Energies -1045.574711 Eh
Sum of electronic and thermal Energies -1045.550961 Eh
Sum of electronic and thermal Enthalpies -1045.550017 Eh
Sum of electronic and thermal Free Energies -1045.624029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7896 -1.9488 2.8823 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1570 -140.2153 -155.7449 -1.8720 1.5268 2.6305

Report data Creative Commons License
This HTML file Creative Commons License