GENERAL INFO

Title: 000010065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 F 1 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: -1102.42946799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5310 3.1688 -1.3237 7.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8993 -144.4351 -144.7797 6.2531 22.3649 -6.1904

JOB |

Energies

Energy Value Units
SCF Done: -1102.42944213 Eh
Zero-point correction 0.429728 Eh
Thermal correction to Energy 0.452279 Eh
Thermal correction to Enthalpy 0.453223 Eh
Thermal correction to Gibbs Free Energy 0.381237 Eh
Sum of electronic and zero-point Energies -1101.999714 Eh
Sum of electronic and thermal Energies -1101.977164 Eh
Sum of electronic and thermal Enthalpies -1101.976219 Eh
Sum of electronic and thermal Free Energies -1102.048205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5471 3.1640 1.2514 7.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8887 -144.1086 -145.3353 -5.3940 22.6846 6.3545

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