GENERAL INFO

Title: 000292147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClN3
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: -893.966224168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4985 0.3190 0.0000 6.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4013 -76.2838 -69.3045 6.5274 -0.0002 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -893.966220673 Eh
Zero-point correction 0.117084 Eh
Thermal correction to Energy 0.127847 Eh
Thermal correction to Enthalpy 0.128791 Eh
Thermal correction to Gibbs Free Energy 0.079904 Eh
Sum of electronic and zero-point Energies -893.849136 Eh
Sum of electronic and thermal Energies -893.838374 Eh
Sum of electronic and thermal Enthalpies -893.837430 Eh
Sum of electronic and thermal Free Energies -893.886316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3469 -1.4310 -0.0002 6.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4666 -80.0843 -69.3041 6.0723 0.0016 -0.0016

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