GENERAL INFO

Title: 000158582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1004.40117957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2680 -6.7559 -2.3656 7.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2270 -155.1079 -139.8152 -6.2844 -6.8780 -14.1527

JOB |

Energies

Energy Value Units
SCF Done: -1004.40105393 Eh
Zero-point correction 0.455902 Eh
Thermal correction to Energy 0.480762 Eh
Thermal correction to Enthalpy 0.481707 Eh
Thermal correction to Gibbs Free Energy 0.400988 Eh
Sum of electronic and zero-point Energies -1003.945152 Eh
Sum of electronic and thermal Energies -1003.920292 Eh
Sum of electronic and thermal Enthalpies -1003.919347 Eh
Sum of electronic and thermal Free Energies -1004.000066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0835 -6.6133 2.8168 7.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3546 -154.3841 -141.3651 5.9286 -6.8191 15.3666

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