GENERAL INFO

Title: 000284147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6BrCl
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: -743.319373429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5306 0.6065 0.0432 3.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0609 -64.2244 -72.0647 0.3669 -0.1483 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -743.319353195 Eh
Zero-point correction 0.106134 Eh
Thermal correction to Energy 0.115086 Eh
Thermal correction to Enthalpy 0.116030 Eh
Thermal correction to Gibbs Free Energy 0.070377 Eh
Sum of electronic and zero-point Energies -743.213219 Eh
Sum of electronic and thermal Energies -743.204267 Eh
Sum of electronic and thermal Enthalpies -743.203323 Eh
Sum of electronic and thermal Free Energies -743.248976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5513 -0.4701 0.0544 3.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6277 -64.4852 -72.0627 -0.9028 -0.1939 -0.0720

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