GENERAL INFO

Title: 000294293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F6N2O
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: -1244.50428478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0264 0.1832 -0.7042 5.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8345 -121.4339 -119.7287 6.4187 -2.7993 0.2502

JOB |

Energies

Energy Value Units
SCF Done: -1244.50427407 Eh
Zero-point correction 0.185803 Eh
Thermal correction to Energy 0.204100 Eh
Thermal correction to Enthalpy 0.205044 Eh
Thermal correction to Gibbs Free Energy 0.138074 Eh
Sum of electronic and zero-point Energies -1244.318471 Eh
Sum of electronic and thermal Energies -1244.300174 Eh
Sum of electronic and thermal Enthalpies -1244.299230 Eh
Sum of electronic and thermal Free Energies -1244.366200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0261 -0.2508 -0.6861 5.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1575 -121.6272 -119.6756 6.0326 2.6832 -0.3006

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