GENERAL INFO

Title: 000251526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154954
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: -1738.96570041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2717 3.0225 0.2367 7.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1930 -122.4710 -144.1062 -1.4928 0.0731 1.4640

JOB |

Energies

Energy Value Units
SCF Done: -1738.96568586 Eh
Zero-point correction 0.272999 Eh
Thermal correction to Energy 0.293795 Eh
Thermal correction to Enthalpy 0.294740 Eh
Thermal correction to Gibbs Free Energy 0.220017 Eh
Sum of electronic and zero-point Energies -1738.692687 Eh
Sum of electronic and thermal Energies -1738.671890 Eh
Sum of electronic and thermal Enthalpies -1738.670946 Eh
Sum of electronic and thermal Free Energies -1738.745668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2275 3.1354 0.0255 7.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9262 -122.5485 -144.2054 0.2100 0.1648 0.1046

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