GENERAL INFO

Title: 000183135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1005.59017290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9915 -0.2977 -1.6116 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7901 -141.6990 -133.7557 7.4059 5.8250 -4.1384

JOB |

Energies

Energy Value Units
SCF Done: -1005.59019119 Eh
Zero-point correction 0.474368 Eh
Thermal correction to Energy 0.501923 Eh
Thermal correction to Enthalpy 0.502867 Eh
Thermal correction to Gibbs Free Energy 0.412393 Eh
Sum of electronic and zero-point Energies -1005.115823 Eh
Sum of electronic and thermal Energies -1005.088268 Eh
Sum of electronic and thermal Enthalpies -1005.087324 Eh
Sum of electronic and thermal Free Energies -1005.177798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0236 -0.2851 1.5723 2.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0386 -138.3011 -134.6975 -5.1374 -7.0541 -3.4488

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