GENERAL INFO

Title: 000000011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -998.451003270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.2745 -0.0001 3.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0742 -36.2037 -37.0081 -0.0003 -1.0690 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -998.450995790 Eh
Zero-point correction 0.056891 Eh
Thermal correction to Energy 0.061767 Eh
Thermal correction to Enthalpy 0.062712 Eh
Thermal correction to Gibbs Free Energy 0.027679 Eh
Sum of electronic and zero-point Energies -998.394105 Eh
Sum of electronic and thermal Energies -998.389228 Eh
Sum of electronic and thermal Enthalpies -998.388284 Eh
Sum of electronic and thermal Free Energies -998.423316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2745 0.0000 3.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2008 -34.8452 -36.8814 0.0000 -0.5983 0.0000

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