GENERAL INFO

Title: 000023091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Br 1 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: -933.163581636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3409 2.2596 -0.0021 2.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0079 -101.3568 -104.9593 10.7495 -0.0037 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -933.163537223 Eh
Zero-point correction 0.110050 Eh
Thermal correction to Energy 0.123431 Eh
Thermal correction to Enthalpy 0.124375 Eh
Thermal correction to Gibbs Free Energy 0.068191 Eh
Sum of electronic and zero-point Energies -933.053487 Eh
Sum of electronic and thermal Energies -933.040107 Eh
Sum of electronic and thermal Enthalpies -933.039162 Eh
Sum of electronic and thermal Free Energies -933.095346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6152 -2.0723 0.0030 2.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3872 -102.0927 -104.9599 -15.9675 -0.0039 -0.0065

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