GENERAL INFO

Title: 000061149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45056
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: -743.364246048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7635 2.2525 1.2476 3.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6900 -39.9633 -43.5393 1.9303 0.4781 1.1280

JOB |

Energies

Energy Value Units
SCF Done: -743.364243816 Eh
Zero-point correction 0.066549 Eh
Thermal correction to Energy 0.073105 Eh
Thermal correction to Enthalpy 0.074049 Eh
Thermal correction to Gibbs Free Energy 0.034932 Eh
Sum of electronic and zero-point Energies -743.297695 Eh
Sum of electronic and thermal Energies -743.291139 Eh
Sum of electronic and thermal Enthalpies -743.290195 Eh
Sum of electronic and thermal Free Energies -743.329312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0073 2.6883 -1.7352 3.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5714 -39.5344 -42.8667 0.7653 -0.3136 -2.1412

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