GENERAL INFO

Title: 000004488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 3 N 2 O 2
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: -1059.08421172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5469 -2.2200 0.0638 5.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9347 -102.6358 -118.7996 11.9454 0.9333 1.2712

JOB |

Energies

Energy Value Units
SCF Done: -1059.08424120 Eh
Zero-point correction 0.200330 Eh
Thermal correction to Energy 0.217053 Eh
Thermal correction to Enthalpy 0.217997 Eh
Thermal correction to Gibbs Free Energy 0.153698 Eh
Sum of electronic and zero-point Energies -1058.883911 Eh
Sum of electronic and thermal Energies -1058.867188 Eh
Sum of electronic and thermal Enthalpies -1058.866244 Eh
Sum of electronic and thermal Free Energies -1058.930544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7398 -1.6544 -0.1293 5.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1999 -100.1298 -118.9240 11.1016 0.6219 -0.1532

Report data Creative Commons License
This HTML file Creative Commons License