GENERAL INFO

Title: 000254628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O3
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: -967.608332446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4757 1.4339 0.4041 2.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5733 -138.6871 -132.7516 -12.6390 11.6219 -4.0544

JOB |

Energies

Energy Value Units
SCF Done: -967.608330651 Eh
Zero-point correction 0.479979 Eh
Thermal correction to Energy 0.501559 Eh
Thermal correction to Enthalpy 0.502503 Eh
Thermal correction to Gibbs Free Energy 0.432140 Eh
Sum of electronic and zero-point Energies -967.128352 Eh
Sum of electronic and thermal Energies -967.106772 Eh
Sum of electronic and thermal Enthalpies -967.105827 Eh
Sum of electronic and thermal Free Energies -967.176191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4905 1.4154 0.4155 2.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1614 -139.0022 -132.8992 -12.8501 11.7580 -3.8830

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