GENERAL INFO

Title: 000197930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -920.379458849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 8.5987 0.0077 8.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2855 -87.0262 -90.7237 -7.0332 0.0017 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -920.379432661 Eh
Zero-point correction 0.119863 Eh
Thermal correction to Energy 0.130943 Eh
Thermal correction to Enthalpy 0.131887 Eh
Thermal correction to Gibbs Free Energy 0.082296 Eh
Sum of electronic and zero-point Energies -920.259570 Eh
Sum of electronic and thermal Energies -920.248490 Eh
Sum of electronic and thermal Enthalpies -920.247546 Eh
Sum of electronic and thermal Free Energies -920.297136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2785 8.5942 -0.0044 8.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8006 -85.9257 -90.7233 7.6707 0.0078 0.0039

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