GENERAL INFO

Title: 000196618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 F 2 O 2
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: -1128.77848070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7122 -2.4177 -0.9981 3.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5131 -142.6411 -149.3345 17.5623 -0.6146 -2.0641

JOB |

Energies

Energy Value Units
SCF Done: -1128.77850836 Eh
Zero-point correction 0.453092 Eh
Thermal correction to Energy 0.480691 Eh
Thermal correction to Enthalpy 0.481635 Eh
Thermal correction to Gibbs Free Energy 0.392359 Eh
Sum of electronic and zero-point Energies -1128.325416 Eh
Sum of electronic and thermal Energies -1128.297817 Eh
Sum of electronic and thermal Enthalpies -1128.296873 Eh
Sum of electronic and thermal Free Energies -1128.386149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1311 3.0924 -0.3016 3.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2748 -150.5161 -150.5179 15.6199 -1.3188 3.3742

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