GENERAL INFO

Title: 000038068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 F 3 N 2 O 1
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: -1105.24368055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2559 1.7262 0.2857 7.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5078 -132.0286 -123.6572 -16.9274 1.1956 0.9933

JOB |

Energies

Energy Value Units
SCF Done: -1105.24369293 Eh
Zero-point correction 0.347987 Eh
Thermal correction to Energy 0.369700 Eh
Thermal correction to Enthalpy 0.370645 Eh
Thermal correction to Gibbs Free Energy 0.292999 Eh
Sum of electronic and zero-point Energies -1104.895706 Eh
Sum of electronic and thermal Energies -1104.873993 Eh
Sum of electronic and thermal Enthalpies -1104.873048 Eh
Sum of electronic and thermal Free Energies -1104.950694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2545 1.7518 -0.0867 7.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5762 -131.5868 -123.9228 16.1436 2.7338 -1.7922

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