GENERAL INFO

Title: 000263009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3ClN6
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: -1018.15379814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3735 2.9120 0.0002 6.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4806 -85.3381 -80.8059 5.9322 -0.0001 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1018.15381054 Eh
Zero-point correction 0.098586 Eh
Thermal correction to Energy 0.107599 Eh
Thermal correction to Enthalpy 0.108543 Eh
Thermal correction to Gibbs Free Energy 0.063581 Eh
Sum of electronic and zero-point Energies -1018.055225 Eh
Sum of electronic and thermal Energies -1018.046212 Eh
Sum of electronic and thermal Enthalpies -1018.045268 Eh
Sum of electronic and thermal Free Energies -1018.090230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9286 4.6818 0.0002 6.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0150 -87.7383 -80.8059 4.5020 0.0008 0.0018

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