GENERAL INFO

Title: 000284708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN3O2
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: -1276.23982007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7544 0.5011 1.3363 4.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3662 -127.0263 -116.2773 -7.0069 7.9906 1.3617

JOB |

Energies

Energy Value Units
SCF Done: -1276.23977392 Eh
Zero-point correction 0.231495 Eh
Thermal correction to Energy 0.249036 Eh
Thermal correction to Enthalpy 0.249980 Eh
Thermal correction to Gibbs Free Energy 0.184015 Eh
Sum of electronic and zero-point Energies -1276.008278 Eh
Sum of electronic and thermal Energies -1275.990738 Eh
Sum of electronic and thermal Enthalpies -1275.989794 Eh
Sum of electronic and thermal Free Energies -1276.055759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7632 -0.3143 1.3691 4.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6563 -123.0505 -116.3285 -10.4256 8.0639 -0.5774

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