GENERAL INFO

Title: 000079092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51643
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: -1023.99414360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1334 2.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1233 -67.4474 -66.2643 0.8955 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1023.99417747 Eh
Zero-point correction 0.036565 Eh
Thermal correction to Energy 0.044118 Eh
Thermal correction to Enthalpy 0.045063 Eh
Thermal correction to Gibbs Free Energy 0.000949 Eh
Sum of electronic and zero-point Energies -1023.957613 Eh
Sum of electronic and thermal Energies -1023.950059 Eh
Sum of electronic and thermal Enthalpies -1023.949115 Eh
Sum of electronic and thermal Free Energies -1023.993228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1337 2.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6252 -67.9459 -66.9078 1.3734 0.0000 0.0000

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