GENERAL INFO

Title: 000136438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 1 I 1
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: -549.902133120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4062 0.1532 -0.0060 0.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1126 -44.9505 -46.0253 -0.1296 -0.0087 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -549.902134113 Eh
Zero-point correction 0.056031 Eh
Thermal correction to Energy 0.061347 Eh
Thermal correction to Enthalpy 0.062291 Eh
Thermal correction to Gibbs Free Energy 0.024886 Eh
Sum of electronic and zero-point Energies -549.846104 Eh
Sum of electronic and thermal Energies -549.840787 Eh
Sum of electronic and thermal Enthalpies -549.839843 Eh
Sum of electronic and thermal Free Energies -549.877248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4115 -0.1379 0.0064 0.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9556 -44.9768 -46.0253 0.2828 0.0144 0.0007

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