GENERAL INFO

Title: 000297322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2N3O
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: -1699.71432293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7962 -3.3838 -2.1105 4.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0537 -118.8989 -134.2183 7.1153 -10.4083 2.9372

JOB |

Energies

Energy Value Units
SCF Done: -1699.71430501 Eh
Zero-point correction 0.244806 Eh
Thermal correction to Energy 0.264116 Eh
Thermal correction to Enthalpy 0.265060 Eh
Thermal correction to Gibbs Free Energy 0.192559 Eh
Sum of electronic and zero-point Energies -1699.469499 Eh
Sum of electronic and thermal Energies -1699.450189 Eh
Sum of electronic and thermal Enthalpies -1699.449245 Eh
Sum of electronic and thermal Free Energies -1699.521746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8913 -3.3830 2.0732 4.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1891 -118.3743 -132.9818 -8.2535 -8.7655 -1.8256

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