GENERAL INFO

Title: 000028799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 2 N 3
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: -1624.54693219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9795 7.7886 -0.7539 7.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6912 -102.1031 -130.5575 -10.8997 3.7437 -0.8214

JOB |

Energies

Energy Value Units
SCF Done: -1624.54690394 Eh
Zero-point correction 0.240815 Eh
Thermal correction to Energy 0.258766 Eh
Thermal correction to Enthalpy 0.259710 Eh
Thermal correction to Gibbs Free Energy 0.191702 Eh
Sum of electronic and zero-point Energies -1624.306089 Eh
Sum of electronic and thermal Energies -1624.288138 Eh
Sum of electronic and thermal Enthalpies -1624.287194 Eh
Sum of electronic and thermal Free Energies -1624.355202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1769 7.5036 1.0735 7.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4479 -95.8320 -130.8985 4.0098 2.5428 2.0266

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