GENERAL INFO

Title: 000249280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153448
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: -929.345593622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8166 0.0492 1.6898 1.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6372 -128.7693 -135.8363 -0.4651 4.7083 -4.5922

JOB |

Energies

Energy Value Units
SCF Done: -929.345624615 Eh
Zero-point correction 0.453881 Eh
Thermal correction to Energy 0.477248 Eh
Thermal correction to Enthalpy 0.478192 Eh
Thermal correction to Gibbs Free Energy 0.398900 Eh
Sum of electronic and zero-point Energies -928.891743 Eh
Sum of electronic and thermal Energies -928.868376 Eh
Sum of electronic and thermal Enthalpies -928.867432 Eh
Sum of electronic and thermal Free Energies -928.946725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8902 0.1322 -1.6478 1.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2162 -128.9367 -135.1764 -0.1958 4.5999 5.0592

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