GENERAL INFO

Title: 000290603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2
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: -879.136134557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0811 1.2590 0.2168 5.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6551 -63.7839 -76.3679 0.3516 -0.5095 -0.2962

JOB |

Energies

Energy Value Units
SCF Done: -879.136137160 Eh
Zero-point correction 0.153870 Eh
Thermal correction to Energy 0.164840 Eh
Thermal correction to Enthalpy 0.165784 Eh
Thermal correction to Gibbs Free Energy 0.116269 Eh
Sum of electronic and zero-point Energies -878.982267 Eh
Sum of electronic and thermal Energies -878.971297 Eh
Sum of electronic and thermal Enthalpies -878.970353 Eh
Sum of electronic and thermal Free Energies -879.019868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1024 1.1892 0.0125 5.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0120 -63.7110 -76.3861 -0.1842 0.3418 -0.4004

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