GENERAL INFO

Title: 000195330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 F 3 N 3 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: -1391.44276585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5283 -2.9618 -1.0875 3.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1111 -179.0614 -168.7935 -0.4176 -4.1597 6.2333

JOB |

Energies

Energy Value Units
SCF Done: -1391.44271718 Eh
Zero-point correction 0.452378 Eh
Thermal correction to Energy 0.481496 Eh
Thermal correction to Enthalpy 0.482441 Eh
Thermal correction to Gibbs Free Energy 0.391117 Eh
Sum of electronic and zero-point Energies -1390.990339 Eh
Sum of electronic and thermal Energies -1390.961221 Eh
Sum of electronic and thermal Enthalpies -1390.960277 Eh
Sum of electronic and thermal Free Energies -1391.051600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0629 -2.3290 -0.7424 3.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9152 -168.7306 -169.2760 13.1514 -10.0078 2.8532

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