GENERAL INFO

Title: 000288342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2BrCl4N
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: -2137.47930310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 3.4515 -0.0046 3.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8885 -93.0094 -107.8317 0.0785 -0.0001 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -2137.47930300 Eh
Zero-point correction 0.067253 Eh
Thermal correction to Energy 0.079622 Eh
Thermal correction to Enthalpy 0.080566 Eh
Thermal correction to Gibbs Free Energy 0.026656 Eh
Sum of electronic and zero-point Energies -2137.412050 Eh
Sum of electronic and thermal Energies -2137.399681 Eh
Sum of electronic and thermal Enthalpies -2137.398737 Eh
Sum of electronic and thermal Free Energies -2137.452647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4515 0.0000 0.0053 3.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0579 -108.8889 -107.8317 0.0001 0.0234 0.0000

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