GENERAL INFO

Title: 000194823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 F 1 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: -1029.60934245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8631 0.5757 1.5135 2.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7622 -144.0777 -137.6747 2.7171 -3.0010 1.5535

JOB |

Energies

Energy Value Units
SCF Done: -1029.60927258 Eh
Zero-point correction 0.461224 Eh
Thermal correction to Energy 0.489482 Eh
Thermal correction to Enthalpy 0.490427 Eh
Thermal correction to Gibbs Free Energy 0.395143 Eh
Sum of electronic and zero-point Energies -1029.148048 Eh
Sum of electronic and thermal Energies -1029.119790 Eh
Sum of electronic and thermal Enthalpies -1029.118846 Eh
Sum of electronic and thermal Free Energies -1029.214130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6358 -0.6960 1.7130 2.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7702 -143.6918 -138.4520 3.0797 2.5794 -1.8549

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