GENERAL INFO

Title: 000191675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115057
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: -855.316555891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0630 1.6577 -0.6743 1.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0988 -131.4005 -126.2987 1.7644 -0.6210 -4.5148

JOB |

Energies

Energy Value Units
SCF Done: -855.316513111 Eh
Zero-point correction 0.468447 Eh
Thermal correction to Energy 0.492379 Eh
Thermal correction to Enthalpy 0.493323 Eh
Thermal correction to Gibbs Free Energy 0.414800 Eh
Sum of electronic and zero-point Energies -854.848066 Eh
Sum of electronic and thermal Energies -854.824134 Eh
Sum of electronic and thermal Enthalpies -854.823190 Eh
Sum of electronic and thermal Free Energies -854.901713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0263 -1.6829 0.6102 1.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9155 -131.1515 -126.6745 -1.6590 0.7500 -4.6432

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