GENERAL INFO

Title: 000226720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O
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: -854.188126313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3651 3.1630 -1.2221 3.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1252 -136.3984 -131.3671 10.9368 -4.4579 3.6131

JOB |

Energies

Energy Value Units
SCF Done: -854.188086647 Eh
Zero-point correction 0.446212 Eh
Thermal correction to Energy 0.469757 Eh
Thermal correction to Enthalpy 0.470701 Eh
Thermal correction to Gibbs Free Energy 0.395287 Eh
Sum of electronic and zero-point Energies -853.741875 Eh
Sum of electronic and thermal Energies -853.718330 Eh
Sum of electronic and thermal Enthalpies -853.717386 Eh
Sum of electronic and thermal Free Energies -853.792800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3047 -3.1777 -1.2481 3.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9135 -136.3298 -131.8450 11.0097 4.0724 -4.2623

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