GENERAL INFO

Title: 000197328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 F 3 N 3 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: -1577.20818097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8639 -4.6761 1.1547 10.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3586 -197.6210 -178.1135 -5.6824 -1.6145 -3.3026

JOB |

Energies

Energy Value Units
SCF Done: -1577.20814567 Eh
Zero-point correction 0.410986 Eh
Thermal correction to Energy 0.441030 Eh
Thermal correction to Enthalpy 0.441974 Eh
Thermal correction to Gibbs Free Energy 0.344635 Eh
Sum of electronic and zero-point Energies -1576.797160 Eh
Sum of electronic and thermal Energies -1576.767116 Eh
Sum of electronic and thermal Enthalpies -1576.766172 Eh
Sum of electronic and thermal Free Energies -1576.863511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3154 3.5816 -1.1283 10.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6905 -195.4854 -178.2468 7.9901 2.2151 -3.6698

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