GENERAL INFO

Title: 000065995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1459.43027808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4076 7.5837 1.8839 10.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5551 -187.1158 -159.1798 -2.1191 -0.3268 2.1145

JOB |

Energies

Energy Value Units
SCF Done: -1459.43025353 Eh
Zero-point correction 0.325608 Eh
Thermal correction to Energy 0.351976 Eh
Thermal correction to Enthalpy 0.352920 Eh
Thermal correction to Gibbs Free Energy 0.266446 Eh
Sum of electronic and zero-point Energies -1459.104646 Eh
Sum of electronic and thermal Energies -1459.078277 Eh
Sum of electronic and thermal Enthalpies -1459.077333 Eh
Sum of electronic and thermal Free Energies -1459.163808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0320 6.8735 -2.3286 10.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5486 -187.0983 -158.7720 -1.0900 -0.7518 -1.5931

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