GENERAL INFO

Title: 000231642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN3O
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: -1201.08465700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4262 -0.3683 -0.0249 2.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1083 -99.0838 -107.2683 -4.3808 0.0403 6.9643

JOB |

Energies

Energy Value Units
SCF Done: -1201.08465377 Eh
Zero-point correction 0.227816 Eh
Thermal correction to Energy 0.243306 Eh
Thermal correction to Enthalpy 0.244250 Eh
Thermal correction to Gibbs Free Energy 0.182796 Eh
Sum of electronic and zero-point Energies -1200.856838 Eh
Sum of electronic and thermal Energies -1200.841348 Eh
Sum of electronic and thermal Enthalpies -1200.840404 Eh
Sum of electronic and thermal Free Energies -1200.901858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4434 0.2192 -0.0574 2.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7754 -95.4853 -110.4463 2.7867 -1.3631 3.3345

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