GENERAL INFO

Title: 000136442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 1 N 1 O 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: -743.365582576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7719 0.0146 -0.4789 1.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7580 -44.5194 -38.5781 -0.0023 1.8936 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -743.365587424 Eh
Zero-point correction 0.067447 Eh
Thermal correction to Energy 0.073131 Eh
Thermal correction to Enthalpy 0.074075 Eh
Thermal correction to Gibbs Free Energy 0.036738 Eh
Sum of electronic and zero-point Energies -743.298140 Eh
Sum of electronic and thermal Energies -743.292457 Eh
Sum of electronic and thermal Enthalpies -743.291513 Eh
Sum of electronic and thermal Free Energies -743.328849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7771 -0.0237 0.4589 1.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5250 -44.5179 -38.5567 0.0490 -1.9804 -0.0937

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