GENERAL INFO

Title: 000079305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -762.606870050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9473 2.0254 0.0000 6.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9564 -49.2686 -56.9503 -3.5267 0.0015 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -762.606859627 Eh
Zero-point correction 0.093524 Eh
Thermal correction to Energy 0.100638 Eh
Thermal correction to Enthalpy 0.101582 Eh
Thermal correction to Gibbs Free Energy 0.061908 Eh
Sum of electronic and zero-point Energies -762.513336 Eh
Sum of electronic and thermal Energies -762.506222 Eh
Sum of electronic and thermal Enthalpies -762.505278 Eh
Sum of electronic and thermal Free Energies -762.544951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9213 2.1003 0.0000 6.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4039 -49.3907 -56.9503 2.7517 0.0015 -0.0002

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