GENERAL INFO

Title: 000286853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6F3NO2
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: -812.330076291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1681 -4.7624 -1.6442 6.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2594 -76.5367 -81.5909 13.8535 4.2800 3.4451

JOB |

Energies

Energy Value Units
SCF Done: -812.330076114 Eh
Zero-point correction 0.132154 Eh
Thermal correction to Energy 0.143444 Eh
Thermal correction to Enthalpy 0.144388 Eh
Thermal correction to Gibbs Free Energy 0.094585 Eh
Sum of electronic and zero-point Energies -812.197922 Eh
Sum of electronic and thermal Energies -812.186632 Eh
Sum of electronic and thermal Enthalpies -812.185688 Eh
Sum of electronic and thermal Free Energies -812.235491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0207 -5.1563 -0.0043 6.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5968 -73.2030 -83.0552 -15.0860 -0.0320 0.0095

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