GENERAL INFO

Title: 000240521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3F2N3
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: -593.655875455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3615 1.1333 0.0000 1.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7294 -66.9625 -61.8060 6.1727 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -593.655875478 Eh
Zero-point correction 0.087526 Eh
Thermal correction to Energy 0.095287 Eh
Thermal correction to Enthalpy 0.096231 Eh
Thermal correction to Gibbs Free Energy 0.054677 Eh
Sum of electronic and zero-point Energies -593.568349 Eh
Sum of electronic and thermal Energies -593.560588 Eh
Sum of electronic and thermal Enthalpies -593.559644 Eh
Sum of electronic and thermal Free Energies -593.601198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3614 -1.1333 0.0000 1.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6215 -66.9044 -61.8060 6.2528 0.0001 0.0000

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