GENERAL INFO

Title: 000231237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2Br2Cl2
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: -1176.21181552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2320 -84.0938 -91.7746 -2.2607 -0.0007 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1176.21178688 Eh
Zero-point correction 0.059147 Eh
Thermal correction to Energy 0.069113 Eh
Thermal correction to Enthalpy 0.070057 Eh
Thermal correction to Gibbs Free Energy 0.020546 Eh
Sum of electronic and zero-point Energies -1176.152640 Eh
Sum of electronic and thermal Energies -1176.142674 Eh
Sum of electronic and thermal Enthalpies -1176.141730 Eh
Sum of electronic and thermal Free Energies -1176.191241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4260 -85.9000 -91.7743 4.2849 0.0000 0.0000

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