GENERAL INFO

Title: 000119086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89274
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: -1081.76887685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2613 2.3087 -1.5720 3.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8504 -152.4675 -153.8194 12.5403 20.7633 1.5629

JOB |

Energies

Energy Value Units
SCF Done: -1081.76886863 Eh
Zero-point correction 0.494978 Eh
Thermal correction to Energy 0.519201 Eh
Thermal correction to Enthalpy 0.520145 Eh
Thermal correction to Gibbs Free Energy 0.442022 Eh
Sum of electronic and zero-point Energies -1081.273891 Eh
Sum of electronic and thermal Energies -1081.249668 Eh
Sum of electronic and thermal Enthalpies -1081.248724 Eh
Sum of electronic and thermal Free Energies -1081.326847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2450 2.2903 -1.6117 3.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7269 -152.3464 -154.2153 12.5373 21.4404 1.3281

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