GENERAL INFO

Title: 000010631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 O 3
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: -1081.76934501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8460 -0.7942 0.4693 3.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9289 -142.9075 -151.9130 5.0104 -26.6179 3.4191

JOB |

Energies

Energy Value Units
SCF Done: -1081.76935282 Eh
Zero-point correction 0.493391 Eh
Thermal correction to Energy 0.518113 Eh
Thermal correction to Enthalpy 0.519057 Eh
Thermal correction to Gibbs Free Energy 0.441492 Eh
Sum of electronic and zero-point Energies -1081.275962 Eh
Sum of electronic and thermal Energies -1081.251240 Eh
Sum of electronic and thermal Enthalpies -1081.250296 Eh
Sum of electronic and thermal Free Energies -1081.327860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8341 0.8429 0.4798 3.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1049 -143.0483 -152.0695 5.8157 26.7668 -3.7858

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