GENERAL INFO

Title: 000025020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 1 N 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: -593.069290153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6748 0.0016 -1.4589 3.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2704 -29.1462 -32.0818 -0.0016 1.4303 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -593.069310521 Eh
Zero-point correction 0.057963 Eh
Thermal correction to Energy 0.062299 Eh
Thermal correction to Enthalpy 0.063243 Eh
Thermal correction to Gibbs Free Energy 0.030754 Eh
Sum of electronic and zero-point Energies -593.011347 Eh
Sum of electronic and thermal Energies -593.007011 Eh
Sum of electronic and thermal Enthalpies -593.006067 Eh
Sum of electronic and thermal Free Energies -593.038557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5867 0.0000 -1.6098 3.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0396 -29.1461 -32.4368 0.0000 0.8866 0.0000

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