GENERAL INFO

Title: 000055071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34423
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: -1074.47941138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6351 -0.0025 -2.4061 2.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6047 -51.8203 -44.9405 0.0095 -5.1489 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1074.47945195 Eh
Zero-point correction 0.065108 Eh
Thermal correction to Energy 0.072068 Eh
Thermal correction to Enthalpy 0.073013 Eh
Thermal correction to Gibbs Free Energy 0.032935 Eh
Sum of electronic and zero-point Energies -1074.414344 Eh
Sum of electronic and thermal Energies -1074.407384 Eh
Sum of electronic and thermal Enthalpies -1074.406439 Eh
Sum of electronic and thermal Free Energies -1074.446517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8185 0.0024 2.3500 2.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5764 -51.8203 -43.7054 -0.0108 3.6495 -0.0051

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