GENERAL INFO

Title: 000138155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -647.142520093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 -2.4766 0.0001 2.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4498 -33.7168 -38.1908 0.0100 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -647.142532148 Eh
Zero-point correction 0.050046 Eh
Thermal correction to Energy 0.055427 Eh
Thermal correction to Enthalpy 0.056372 Eh
Thermal correction to Gibbs Free Energy 0.021163 Eh
Sum of electronic and zero-point Energies -647.092486 Eh
Sum of electronic and thermal Energies -647.087105 Eh
Sum of electronic and thermal Enthalpies -647.086161 Eh
Sum of electronic and thermal Free Energies -647.121370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6390 2.4607 -0.0001 2.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9433 -35.0100 -38.1909 -2.8398 0.0001 -0.0001

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