GENERAL INFO

Title: 000144565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 2 F 3 N 1
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: -649.511581568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9034 -0.0832 0.0028 4.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6362 -89.9542 -97.0495 0.4392 0.0060 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -649.511583479 Eh
Zero-point correction 0.098548 Eh
Thermal correction to Energy 0.110303 Eh
Thermal correction to Enthalpy 0.111247 Eh
Thermal correction to Gibbs Free Energy 0.058776 Eh
Sum of electronic and zero-point Energies -649.413035 Eh
Sum of electronic and thermal Energies -649.401281 Eh
Sum of electronic and thermal Enthalpies -649.400336 Eh
Sum of electronic and thermal Free Energies -649.452807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5572 1.8133 -0.0001 4.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6556 -90.1835 -97.0496 -1.0518 -0.0005 -0.0004

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