GENERAL INFO

Title: 000270688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4BrF2N
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: -498.301805326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6381 3.8077 -0.0028 3.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3691 -54.9373 -68.7236 -5.6247 0.0040 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -498.301804101 Eh
Zero-point correction 0.089031 Eh
Thermal correction to Energy 0.098101 Eh
Thermal correction to Enthalpy 0.099045 Eh
Thermal correction to Gibbs Free Energy 0.054012 Eh
Sum of electronic and zero-point Energies -498.212773 Eh
Sum of electronic and thermal Energies -498.203703 Eh
Sum of electronic and thermal Enthalpies -498.202759 Eh
Sum of electronic and thermal Free Energies -498.247792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6301 3.8090 0.0045 3.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4262 -54.9278 -68.7235 2.4692 0.0027 0.0148

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