GENERAL INFO

Title: 000294184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F6NO2
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: -1150.15017282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9588 -3.4601 -1.6518 4.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6091 -95.8920 -99.9882 -0.0856 -2.4556 -7.6611

JOB |

Energies

Energy Value Units
SCF Done: -1150.15008768 Eh
Zero-point correction 0.155716 Eh
Thermal correction to Energy 0.171614 Eh
Thermal correction to Enthalpy 0.172558 Eh
Thermal correction to Gibbs Free Energy 0.111793 Eh
Sum of electronic and zero-point Energies -1149.994371 Eh
Sum of electronic and thermal Energies -1149.978474 Eh
Sum of electronic and thermal Enthalpies -1149.977530 Eh
Sum of electronic and thermal Free Energies -1150.038295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0836 -3.5672 1.2122 4.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0824 -97.9121 -97.9285 -0.6617 -3.3393 7.6856

Report data Creative Commons License
This HTML file Creative Commons License