GENERAL INFO

Title: 000149976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 3
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: -1086.68792378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3291 3.5353 -0.0006 4.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3477 -104.6435 -102.5723 2.9198 -0.0013 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1086.68797238 Eh
Zero-point correction 0.194102 Eh
Thermal correction to Energy 0.207687 Eh
Thermal correction to Enthalpy 0.208631 Eh
Thermal correction to Gibbs Free Energy 0.153255 Eh
Sum of electronic and zero-point Energies -1086.493871 Eh
Sum of electronic and thermal Energies -1086.480286 Eh
Sum of electronic and thermal Enthalpies -1086.479341 Eh
Sum of electronic and thermal Free Energies -1086.534717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6719 3.2841 0.0006 4.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0131 -102.5999 -102.5727 -4.6645 -0.0014 0.0015

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