GENERAL INFO

Title: 000006366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 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: -997.215906042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.7083 -0.0003 1.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6337 -34.4949 -38.8187 -0.0005 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -997.215906042 Eh
Zero-point correction 0.032507 Eh
Thermal correction to Energy 0.036962 Eh
Thermal correction to Enthalpy 0.037907 Eh
Thermal correction to Gibbs Free Energy 0.004195 Eh
Sum of electronic and zero-point Energies -997.183399 Eh
Sum of electronic and thermal Energies -997.178944 Eh
Sum of electronic and thermal Enthalpies -997.177999 Eh
Sum of electronic and thermal Free Energies -997.211712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.7083 0.0003 1.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6337 -33.4385 -38.8187 -0.0001 0.0000 0.0008

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