GENERAL INFO

Title: 000116711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -857.704286257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5023 0.8542 0.4371 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9167 -132.1608 -131.7439 -4.0865 -3.6459 -0.9809

JOB |

Energies

Energy Value Units
SCF Done: -857.704278778 Eh
Zero-point correction 0.508726 Eh
Thermal correction to Energy 0.536273 Eh
Thermal correction to Enthalpy 0.537217 Eh
Thermal correction to Gibbs Free Energy 0.448587 Eh
Sum of electronic and zero-point Energies -857.195553 Eh
Sum of electronic and thermal Energies -857.168006 Eh
Sum of electronic and thermal Enthalpies -857.167061 Eh
Sum of electronic and thermal Free Energies -857.255692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5180 -0.8411 -0.4080 1.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7879 -131.9334 -132.3510 3.7968 3.1952 -1.1868

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