GENERAL INFO

Title: 000055073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -1074.49224471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1769 2.6930 1.5835 3.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7584 -49.2039 -48.0823 -1.4588 1.0106 -0.1015

JOB |

Energies

Energy Value Units
SCF Done: -1074.49224259 Eh
Zero-point correction 0.065538 Eh
Thermal correction to Energy 0.072523 Eh
Thermal correction to Enthalpy 0.073467 Eh
Thermal correction to Gibbs Free Energy 0.032465 Eh
Sum of electronic and zero-point Energies -1074.426705 Eh
Sum of electronic and thermal Energies -1074.419720 Eh
Sum of electronic and thermal Enthalpies -1074.418776 Eh
Sum of electronic and thermal Free Energies -1074.459777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1126 3.0696 -0.5967 3.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9438 -47.0471 -47.7052 1.3104 0.3948 -0.6366

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