GENERAL INFO

Title: 000223075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6HBr2F2NO2
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: -660.046420622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8618 0.7445 -0.1574 3.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5800 -91.1431 -93.7008 -0.6751 0.0923 -0.3143

JOB |

Energies

Energy Value Units
SCF Done: -660.046415584 Eh
Zero-point correction 0.062183 Eh
Thermal correction to Energy 0.074492 Eh
Thermal correction to Enthalpy 0.075436 Eh
Thermal correction to Gibbs Free Energy 0.020108 Eh
Sum of electronic and zero-point Energies -659.984233 Eh
Sum of electronic and thermal Energies -659.971924 Eh
Sum of electronic and thermal Enthalpies -659.970979 Eh
Sum of electronic and thermal Free Energies -660.026307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4796 1.8400 -0.0013 3.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6010 -91.3295 -93.7394 1.7715 -0.0109 -0.0070

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