GENERAL INFO

Title: 000002937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1079.57807619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5831 0.8825 1.9713 2.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2831 -153.9995 -153.8805 -1.0719 -6.8365 7.1095

JOB |

Energies

Energy Value Units
SCF Done: -1079.57808081 Eh
Zero-point correction 0.457402 Eh
Thermal correction to Energy 0.483831 Eh
Thermal correction to Enthalpy 0.484775 Eh
Thermal correction to Gibbs Free Energy 0.397327 Eh
Sum of electronic and zero-point Energies -1079.120678 Eh
Sum of electronic and thermal Energies -1079.094250 Eh
Sum of electronic and thermal Enthalpies -1079.093306 Eh
Sum of electronic and thermal Free Energies -1079.180754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6147 -0.6324 -2.0411 2.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4862 -155.6625 -152.4408 0.5694 6.8352 6.9983

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