GENERAL INFO

Title: 000217190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O3
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: -1004.45784544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1641 -0.4745 0.7412 0.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1514 -134.5753 -141.3999 -3.2794 -16.9761 -6.1184

JOB |

Energies

Energy Value Units
SCF Done: -1004.45780079 Eh
Zero-point correction 0.458891 Eh
Thermal correction to Energy 0.482734 Eh
Thermal correction to Enthalpy 0.483678 Eh
Thermal correction to Gibbs Free Energy 0.406158 Eh
Sum of electronic and zero-point Energies -1003.998910 Eh
Sum of electronic and thermal Energies -1003.975067 Eh
Sum of electronic and thermal Enthalpies -1003.974123 Eh
Sum of electronic and thermal Free Energies -1004.051643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1657 -0.3873 0.7907 0.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3539 -135.9075 -139.8486 -5.0242 -16.5518 -6.5366

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