GENERAL INFO

Title: 000252596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2N3O
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: -1738.86823836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3739 1.5292 -4.9725 8.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5934 -145.4999 -141.8414 12.6235 -9.3091 7.9302

JOB |

Energies

Energy Value Units
SCF Done: -1738.86828003 Eh
Zero-point correction 0.271020 Eh
Thermal correction to Energy 0.292858 Eh
Thermal correction to Enthalpy 0.293803 Eh
Thermal correction to Gibbs Free Energy 0.216556 Eh
Sum of electronic and zero-point Energies -1738.597260 Eh
Sum of electronic and thermal Energies -1738.575422 Eh
Sum of electronic and thermal Enthalpies -1738.574477 Eh
Sum of electronic and thermal Free Energies -1738.651724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7204 -4.4044 -1.7685 8.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2572 -143.6295 -138.1980 11.0135 2.8933 3.9281

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