GENERAL INFO

Title: 000137797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -550.617856962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1956 -0.1034 0.0000 0.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3310 -36.3847 -41.6496 -0.1530 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -550.617854569 Eh
Zero-point correction 0.032127 Eh
Thermal correction to Energy 0.037000 Eh
Thermal correction to Enthalpy 0.037944 Eh
Thermal correction to Gibbs Free Energy 0.002602 Eh
Sum of electronic and zero-point Energies -550.585727 Eh
Sum of electronic and thermal Energies -550.580854 Eh
Sum of electronic and thermal Enthalpies -550.579910 Eh
Sum of electronic and thermal Free Energies -550.615253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1995 -0.0958 0.0000 0.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5888 -36.3844 -41.6495 0.0127 0.0001 0.0000

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