GENERAL INFO

Title: 000055419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 F 3 N 3 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: -1313.90967057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9085 0.6067 -0.8091 6.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9295 -146.8403 -167.3377 26.7009 3.0213 -1.6195

JOB |

Energies

Energy Value Units
SCF Done: -1313.90965577 Eh
Zero-point correction 0.409196 Eh
Thermal correction to Energy 0.434406 Eh
Thermal correction to Enthalpy 0.435350 Eh
Thermal correction to Gibbs Free Energy 0.350319 Eh
Sum of electronic and zero-point Energies -1313.500460 Eh
Sum of electronic and thermal Energies -1313.475250 Eh
Sum of electronic and thermal Enthalpies -1313.474305 Eh
Sum of electronic and thermal Free Energies -1313.559337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9121 0.6560 -0.7363 6.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0182 -146.4070 -167.3772 25.7079 6.2151 0.4366

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