GENERAL INFO

Title: 000243310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7F6NO3
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: -1415.55226834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4835 -0.0903 -4.3765 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9370 -154.3247 -135.3212 10.1008 -7.7869 -7.5110

JOB |

Energies

Energy Value Units
SCF Done: -1415.55228738 Eh
Zero-point correction 0.188543 Eh
Thermal correction to Energy 0.209498 Eh
Thermal correction to Enthalpy 0.210442 Eh
Thermal correction to Gibbs Free Energy 0.133264 Eh
Sum of electronic and zero-point Energies -1415.363744 Eh
Sum of electronic and thermal Energies -1415.342789 Eh
Sum of electronic and thermal Enthalpies -1415.341845 Eh
Sum of electronic and thermal Free Energies -1415.419024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6568 -0.0955 -4.2327 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4541 -153.2436 -134.8936 10.8412 -8.4720 -6.6012

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