GENERAL INFO

Title: 000074404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 1 N 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: -723.331861506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5829 0.0000 0.0001 4.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3161 -48.5391 -47.8681 0.0000 -0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -723.331861506 Eh
Zero-point correction 0.065062 Eh
Thermal correction to Energy 0.070503 Eh
Thermal correction to Enthalpy 0.071447 Eh
Thermal correction to Gibbs Free Energy 0.035152 Eh
Sum of electronic and zero-point Energies -723.266799 Eh
Sum of electronic and thermal Energies -723.261359 Eh
Sum of electronic and thermal Enthalpies -723.260414 Eh
Sum of electronic and thermal Free Energies -723.296709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5829 0.0000 0.0009 4.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4928 -48.5391 -47.8681 0.0000 -0.0009 0.0000

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