GENERAL INFO

Title: 000247040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrCl2
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: -1471.45747444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7888 2.0777 -1.1825 3.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5675 -123.8805 -119.2324 -8.6550 -1.8910 3.1007

JOB |

Energies

Energy Value Units
SCF Done: -1471.45748937 Eh
Zero-point correction 0.181661 Eh
Thermal correction to Energy 0.197123 Eh
Thermal correction to Enthalpy 0.198067 Eh
Thermal correction to Gibbs Free Energy 0.135339 Eh
Sum of electronic and zero-point Energies -1471.275828 Eh
Sum of electronic and thermal Energies -1471.260366 Eh
Sum of electronic and thermal Enthalpies -1471.259422 Eh
Sum of electronic and thermal Free Energies -1471.322150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0411 -2.5247 -1.7181 3.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7502 -115.8356 -119.8038 -10.9953 0.7620 -0.6296

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