GENERAL INFO

Title: 000006011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 2
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: -930.524155168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6126 -0.9901 -1.0559 2.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4887 -129.0097 -134.9433 2.6267 13.2542 -2.0561

JOB |

Energies

Energy Value Units
SCF Done: -930.524120835 Eh
Zero-point correction 0.480171 Eh
Thermal correction to Energy 0.501723 Eh
Thermal correction to Enthalpy 0.502667 Eh
Thermal correction to Gibbs Free Energy 0.432295 Eh
Sum of electronic and zero-point Energies -930.043950 Eh
Sum of electronic and thermal Energies -930.022398 Eh
Sum of electronic and thermal Enthalpies -930.021454 Eh
Sum of electronic and thermal Free Energies -930.091826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6141 -0.9815 1.0618 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7292 -129.0284 -134.8750 -2.7394 13.0974 2.0480

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