GENERAL INFO

Title: 000042066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 Cl 2
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: -1163.43612726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0513 3.0767 0.0003 3.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7159 -69.1522 -77.4803 -0.9374 -0.0004 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1163.43612517 Eh
Zero-point correction 0.069448 Eh
Thermal correction to Energy 0.077812 Eh
Thermal correction to Enthalpy 0.078756 Eh
Thermal correction to Gibbs Free Energy 0.034120 Eh
Sum of electronic and zero-point Energies -1163.366677 Eh
Sum of electronic and thermal Energies -1163.358313 Eh
Sum of electronic and thermal Enthalpies -1163.357369 Eh
Sum of electronic and thermal Free Energies -1163.402005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1706 3.0725 0.0003 3.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4513 -66.2757 -77.4803 -2.8557 -0.0006 0.0015

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