GENERAL INFO

Title: 000029766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22198
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: -1163.44271988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 0.0001 0.0000 0.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8992 -75.6262 -77.4133 0.0005 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1163.44271988 Eh
Zero-point correction 0.069177 Eh
Thermal correction to Energy 0.077621 Eh
Thermal correction to Enthalpy 0.078566 Eh
Thermal correction to Gibbs Free Energy 0.033542 Eh
Sum of electronic and zero-point Energies -1163.373543 Eh
Sum of electronic and thermal Energies -1163.365098 Eh
Sum of electronic and thermal Enthalpies -1163.364154 Eh
Sum of electronic and thermal Free Energies -1163.409178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 0.0000 0.0000 0.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0260 -75.6262 -77.4133 0.0000 0.0001 0.0001

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