GENERAL INFO

Title: 000080528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50575
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: -762.611316690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 4.6925 -0.0011 4.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2826 -49.9531 -57.0028 5.1751 -0.0026 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -762.611331082 Eh
Zero-point correction 0.093878 Eh
Thermal correction to Energy 0.100818 Eh
Thermal correction to Enthalpy 0.101762 Eh
Thermal correction to Gibbs Free Energy 0.062486 Eh
Sum of electronic and zero-point Energies -762.517453 Eh
Sum of electronic and thermal Energies -762.510513 Eh
Sum of electronic and thermal Enthalpies -762.509569 Eh
Sum of electronic and thermal Free Energies -762.548845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8746 4.3667 0.0004 4.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5152 -47.0896 -57.0025 -3.7079 0.0004 0.0015

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