GENERAL INFO

Title: 000255703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O2
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: -929.337906838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3824 0.5963 0.7980 1.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1549 -128.6792 -132.6657 -6.0197 -20.8520 0.0469

JOB |

Energies

Energy Value Units
SCF Done: -929.337919714 Eh
Zero-point correction 0.457624 Eh
Thermal correction to Energy 0.478687 Eh
Thermal correction to Enthalpy 0.479631 Eh
Thermal correction to Gibbs Free Energy 0.408678 Eh
Sum of electronic and zero-point Energies -928.880296 Eh
Sum of electronic and thermal Energies -928.859233 Eh
Sum of electronic and thermal Enthalpies -928.858289 Eh
Sum of electronic and thermal Free Energies -928.929242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3851 -0.6032 -0.7883 1.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2068 -128.7591 -132.6503 6.6338 20.6866 -0.1318

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