GENERAL INFO

Title: 000231353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3F3N4O3
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: -973.486285065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0182 -2.4604 -0.0009 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7728 -94.6622 -87.2353 -3.7492 -0.0031 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -973.486282449 Eh
Zero-point correction 0.104787 Eh
Thermal correction to Energy 0.118705 Eh
Thermal correction to Enthalpy 0.119650 Eh
Thermal correction to Gibbs Free Energy 0.059723 Eh
Sum of electronic and zero-point Energies -973.381496 Eh
Sum of electronic and thermal Energies -973.367577 Eh
Sum of electronic and thermal Enthalpies -973.366633 Eh
Sum of electronic and thermal Free Energies -973.426559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0398 2.4601 -0.0005 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7161 -94.8206 -87.2353 3.6150 0.0026 -0.0013

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