GENERAL INFO

Title: 000224558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4ClNO
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: -782.484968177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9457 -1.3849 -0.0058 5.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0037 -48.2401 -55.2791 0.9204 -0.0132 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -782.484939878 Eh
Zero-point correction 0.081771 Eh
Thermal correction to Energy 0.088646 Eh
Thermal correction to Enthalpy 0.089590 Eh
Thermal correction to Gibbs Free Energy 0.049757 Eh
Sum of electronic and zero-point Energies -782.403169 Eh
Sum of electronic and thermal Energies -782.396294 Eh
Sum of electronic and thermal Enthalpies -782.395350 Eh
Sum of electronic and thermal Free Energies -782.435183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5717 -2.3400 0.0051 5.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5641 -48.9969 -55.2789 0.7267 -0.0098 -0.0060

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