GENERAL INFO

Title: 000055960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 3 N 3 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: -998.890721272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3046 8.4579 0.6543 9.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6555 -104.1406 -106.0132 -3.5265 1.9655 -0.1508

JOB |

Energies

Energy Value Units
SCF Done: -998.890711606 Eh
Zero-point correction 0.174491 Eh
Thermal correction to Energy 0.190842 Eh
Thermal correction to Enthalpy 0.191786 Eh
Thermal correction to Gibbs Free Energy 0.128674 Eh
Sum of electronic and zero-point Energies -998.716221 Eh
Sum of electronic and thermal Energies -998.699870 Eh
Sum of electronic and thermal Enthalpies -998.698926 Eh
Sum of electronic and thermal Free Energies -998.762037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3219 -8.4758 -0.1227 9.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1814 -104.0862 -106.0081 -3.8890 -2.1495 0.0357

Report data Creative Commons License
This HTML file Creative Commons License