GENERAL INFO

Title: 000267660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3F3N4O
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: -747.153532696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3218 -4.8313 0.0009 5.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7942 -66.5512 -67.8178 1.3864 -0.0008 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -747.153530712 Eh
Zero-point correction 0.086930 Eh
Thermal correction to Energy 0.096509 Eh
Thermal correction to Enthalpy 0.097454 Eh
Thermal correction to Gibbs Free Energy 0.050247 Eh
Sum of electronic and zero-point Energies -747.066600 Eh
Sum of electronic and thermal Energies -747.057021 Eh
Sum of electronic and thermal Enthalpies -747.056077 Eh
Sum of electronic and thermal Free Energies -747.103283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2827 4.8418 -0.0027 5.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3751 -66.9750 -67.8178 -0.7748 0.0014 0.0011

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