GENERAL INFO

Title: 000072786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 2 Cl 1 N 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: -826.120100634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9089 -2.3143 -0.0002 2.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1451 -81.1015 -90.1616 -1.3592 -0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -826.120156571 Eh
Zero-point correction 0.076684 Eh
Thermal correction to Energy 0.087486 Eh
Thermal correction to Enthalpy 0.088430 Eh
Thermal correction to Gibbs Free Energy 0.036775 Eh
Sum of electronic and zero-point Energies -826.043472 Eh
Sum of electronic and thermal Energies -826.032671 Eh
Sum of electronic and thermal Enthalpies -826.031726 Eh
Sum of electronic and thermal Free Energies -826.083381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7595 -2.3679 -0.0002 2.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2191 -82.9510 -90.1612 0.4143 -0.0001 0.0007

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