GENERAL INFO

Title: 000260324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8BrF3N2O3
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: -1223.03384070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0255 -6.1972 1.0998 6.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8003 -138.5898 -147.8337 3.6055 0.8423 2.5229

JOB |

Energies

Energy Value Units
SCF Done: -1223.03381089 Eh
Zero-point correction 0.205637 Eh
Thermal correction to Energy 0.226018 Eh
Thermal correction to Enthalpy 0.226962 Eh
Thermal correction to Gibbs Free Energy 0.152675 Eh
Sum of electronic and zero-point Energies -1222.828174 Eh
Sum of electronic and thermal Energies -1222.807793 Eh
Sum of electronic and thermal Enthalpies -1222.806849 Eh
Sum of electronic and thermal Free Energies -1222.881136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2002 -6.1298 -0.9729 6.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5972 -136.1354 -145.5422 6.3322 1.4804 4.4659

Report data Creative Commons License
This HTML file Creative Commons License