GENERAL INFO

Title: 000006333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 Br 1 Cl 1
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: -512.591296476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 1.9851 0.0000 1.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5280 -32.5324 -34.0734 -0.7322 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -512.591293896 Eh
Zero-point correction 0.028008 Eh
Thermal correction to Energy 0.031821 Eh
Thermal correction to Enthalpy 0.032765 Eh
Thermal correction to Gibbs Free Energy -0.000152 Eh
Sum of electronic and zero-point Energies -512.563285 Eh
Sum of electronic and thermal Energies -512.559473 Eh
Sum of electronic and thermal Enthalpies -512.558529 Eh
Sum of electronic and thermal Free Energies -512.591445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 1.9837 0.0000 1.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4043 -31.9483 -34.0734 1.8631 0.0003 0.0003

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