GENERAL INFO

Title: 000011654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -551.851243655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5123 -2.3418 -0.8760 2.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9338 -40.5932 -39.8150 -0.9720 -0.3920 0.1436

JOB |

Energies

Energy Value Units
SCF Done: -551.851242546 Eh
Zero-point correction 0.055662 Eh
Thermal correction to Energy 0.060827 Eh
Thermal correction to Enthalpy 0.061771 Eh
Thermal correction to Gibbs Free Energy 0.025656 Eh
Sum of electronic and zero-point Energies -551.795581 Eh
Sum of electronic and thermal Energies -551.790415 Eh
Sum of electronic and thermal Enthalpies -551.789471 Eh
Sum of electronic and thermal Free Energies -551.825587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5534 2.3511 0.8247 2.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3187 -39.1475 -39.7497 2.4197 0.8566 0.5136

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