GENERAL INFO

Title: 000006401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Br 2 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: -1023.99321538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1989 -0.2489 -1.7332 1.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0729 -67.7889 -65.5209 -0.0751 -0.8373 0.3186

JOB |

Energies

Energy Value Units
SCF Done: -1023.99313842 Eh
Zero-point correction 0.035987 Eh
Thermal correction to Energy 0.043634 Eh
Thermal correction to Enthalpy 0.044578 Eh
Thermal correction to Gibbs Free Energy 0.000705 Eh
Sum of electronic and zero-point Energies -1023.957152 Eh
Sum of electronic and thermal Energies -1023.949504 Eh
Sum of electronic and thermal Enthalpies -1023.948560 Eh
Sum of electronic and thermal Free Energies -1023.992433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4266 -1.7096 -0.0304 1.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7436 -66.2412 -67.8316 -1.4164 -0.0277 0.0381

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