GENERAL INFO

Title: 000272699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN6
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: -1328.56681262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9904 6.2150 0.3216 7.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9861 -81.2054 -131.4730 -8.9183 -1.0999 1.3029

JOB |

Energies

Energy Value Units
SCF Done: -1328.56682692 Eh
Zero-point correction 0.251818 Eh
Thermal correction to Energy 0.271421 Eh
Thermal correction to Enthalpy 0.272365 Eh
Thermal correction to Gibbs Free Energy 0.200583 Eh
Sum of electronic and zero-point Energies -1328.315009 Eh
Sum of electronic and thermal Energies -1328.295406 Eh
Sum of electronic and thermal Enthalpies -1328.294462 Eh
Sum of electronic and thermal Free Energies -1328.366244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3781 5.8320 1.2109 7.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6957 -80.1406 -131.7587 -2.7878 0.0874 0.4728

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