GENERAL INFO

Title: 000251929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154665
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: -854.152889501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3909 -0.9970 0.6187 1.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2358 -128.3590 -128.7152 7.4922 -7.0203 0.2933

JOB |

Energies

Energy Value Units
SCF Done: -854.152898670 Eh
Zero-point correction 0.453269 Eh
Thermal correction to Energy 0.473241 Eh
Thermal correction to Enthalpy 0.474185 Eh
Thermal correction to Gibbs Free Energy 0.407230 Eh
Sum of electronic and zero-point Energies -853.699630 Eh
Sum of electronic and thermal Energies -853.679658 Eh
Sum of electronic and thermal Enthalpies -853.678714 Eh
Sum of electronic and thermal Free Energies -853.745669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3948 0.9906 -0.6204 1.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4448 -128.3780 -128.6832 -7.4424 6.9825 0.2874

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