GENERAL INFO

Title: 000161306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1005.67715720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0883 1.8145 -0.4994 2.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3226 -134.3962 -141.4723 7.1802 -10.9084 -2.9682

JOB |

Energies

Energy Value Units
SCF Done: -1005.67710758 Eh
Zero-point correction 0.477365 Eh
Thermal correction to Energy 0.504434 Eh
Thermal correction to Enthalpy 0.505379 Eh
Thermal correction to Gibbs Free Energy 0.414511 Eh
Sum of electronic and zero-point Energies -1005.199743 Eh
Sum of electronic and thermal Energies -1005.172673 Eh
Sum of electronic and thermal Enthalpies -1005.171729 Eh
Sum of electronic and thermal Free Energies -1005.262597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0794 -1.8694 0.2909 2.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1957 -133.6395 -141.9937 -9.0797 10.1876 -2.1815

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