GENERAL INFO

Title: 000079981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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: -1009.98898378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1859 0.9881 0.0000 1.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8145 -49.0953 -53.1820 -0.3414 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1009.98899967 Eh
Zero-point correction 0.023046 Eh
Thermal correction to Energy 0.028840 Eh
Thermal correction to Enthalpy 0.029784 Eh
Thermal correction to Gibbs Free Energy -0.008924 Eh
Sum of electronic and zero-point Energies -1009.965954 Eh
Sum of electronic and thermal Energies -1009.960160 Eh
Sum of electronic and thermal Enthalpies -1009.959216 Eh
Sum of electronic and thermal Free Energies -1009.997924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2228 -0.9805 0.0000 1.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0702 -48.9200 -53.1819 -0.7373 0.0000 -0.0001

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