GENERAL INFO

Title: 000265829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166309
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: -893.999969520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5349 -1.0535 0.0006 5.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5518 -67.8029 -72.1461 -2.3392 0.0021 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -893.999901173 Eh
Zero-point correction 0.121536 Eh
Thermal correction to Energy 0.129883 Eh
Thermal correction to Enthalpy 0.130827 Eh
Thermal correction to Gibbs Free Energy 0.087558 Eh
Sum of electronic and zero-point Energies -893.878365 Eh
Sum of electronic and thermal Energies -893.870018 Eh
Sum of electronic and thermal Enthalpies -893.869074 Eh
Sum of electronic and thermal Free Energies -893.912343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1885 -2.1973 0.0013 5.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5326 -67.2749 -72.1455 -2.2888 0.0037 0.0047

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