GENERAL INFO

Title: 000176024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 1
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: -855.324752362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1986 1.0171 1.6437 2.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1542 -130.3171 -131.8125 -1.5878 -8.5171 -4.2196

JOB |

Energies

Energy Value Units
SCF Done: -855.324753641 Eh
Zero-point correction 0.471659 Eh
Thermal correction to Energy 0.493657 Eh
Thermal correction to Enthalpy 0.494601 Eh
Thermal correction to Gibbs Free Energy 0.423678 Eh
Sum of electronic and zero-point Energies -854.853094 Eh
Sum of electronic and thermal Energies -854.831097 Eh
Sum of electronic and thermal Enthalpies -854.830153 Eh
Sum of electronic and thermal Free Energies -854.901075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2769 0.9796 -1.6072 2.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5854 -130.2672 -131.3555 1.4489 -8.4129 3.9320

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