GENERAL INFO

Title: 000077868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1008.07391680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8415 -1.0602 -1.3766 6.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0350 -154.8248 -141.0845 6.8855 13.4906 -0.6774

JOB |

Energies

Energy Value Units
SCF Done: -1008.07390061 Eh
Zero-point correction 0.522032 Eh
Thermal correction to Energy 0.550482 Eh
Thermal correction to Enthalpy 0.551427 Eh
Thermal correction to Gibbs Free Energy 0.455659 Eh
Sum of electronic and zero-point Energies -1007.551869 Eh
Sum of electronic and thermal Energies -1007.523418 Eh
Sum of electronic and thermal Enthalpies -1007.522474 Eh
Sum of electronic and thermal Free Energies -1007.618241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8418 1.0869 1.3544 6.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.3026 -154.7865 -141.1487 -7.3011 -13.9321 -0.2303

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