GENERAL INFO

Title: 000012692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -1011.22723266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1042 1.4401 -0.2988 1.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3932 -53.1601 -51.1463 -0.0220 -0.3361 0.6656

JOB |

Energies

Energy Value Units
SCF Done: -1011.22725861 Eh
Zero-point correction 0.046866 Eh
Thermal correction to Energy 0.053036 Eh
Thermal correction to Enthalpy 0.053980 Eh
Thermal correction to Gibbs Free Energy 0.014258 Eh
Sum of electronic and zero-point Energies -1011.180392 Eh
Sum of electronic and thermal Energies -1011.174223 Eh
Sum of electronic and thermal Enthalpies -1011.173279 Eh
Sum of electronic and thermal Free Energies -1011.213001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1686 -1.4550 -0.1687 1.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5778 -53.2083 -51.0423 0.5778 0.1500 -0.5229

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