GENERAL INFO

Title: 000257542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN3
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: -1086.62415837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3374 0.6854 -0.4282 3.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5258 -93.2576 -99.9314 1.4829 -1.0779 -9.1198

JOB |

Energies

Energy Value Units
SCF Done: -1086.62419164 Eh
Zero-point correction 0.193830 Eh
Thermal correction to Energy 0.207370 Eh
Thermal correction to Enthalpy 0.208315 Eh
Thermal correction to Gibbs Free Energy 0.151265 Eh
Sum of electronic and zero-point Energies -1086.430361 Eh
Sum of electronic and thermal Energies -1086.416821 Eh
Sum of electronic and thermal Enthalpies -1086.415877 Eh
Sum of electronic and thermal Free Energies -1086.472927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3453 -0.7727 0.0047 3.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3085 -86.7508 -106.3065 -1.1192 -0.0017 0.0683

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