GENERAL INFO

Title: 000137004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 2 F 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: -356.620932940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9283 1.5916 0.0000 1.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6631 -64.6979 -72.2595 -2.2472 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -356.620877514 Eh
Zero-point correction 0.070222 Eh
Thermal correction to Energy 0.078493 Eh
Thermal correction to Enthalpy 0.079437 Eh
Thermal correction to Gibbs Free Energy 0.034541 Eh
Sum of electronic and zero-point Energies -356.550655 Eh
Sum of electronic and thermal Energies -356.542385 Eh
Sum of electronic and thermal Enthalpies -356.541441 Eh
Sum of electronic and thermal Free Energies -356.586336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7373 -1.6888 0.0000 1.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1223 -65.6452 -72.2603 3.2767 0.0000 -0.0001

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