GENERAL INFO

Title: 000295405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2N2O
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: -1683.69938849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9330 1.5137 -3.0778 5.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5500 -125.6289 -127.4333 -2.5387 2.7918 -4.5735

JOB |

Energies

Energy Value Units
SCF Done: -1683.69935710 Eh
Zero-point correction 0.256443 Eh
Thermal correction to Energy 0.275644 Eh
Thermal correction to Enthalpy 0.276588 Eh
Thermal correction to Gibbs Free Energy 0.207094 Eh
Sum of electronic and zero-point Energies -1683.442914 Eh
Sum of electronic and thermal Energies -1683.423713 Eh
Sum of electronic and thermal Enthalpies -1683.422769 Eh
Sum of electronic and thermal Free Energies -1683.492263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9449 3.1387 1.3481 5.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1206 -122.1648 -131.2803 6.1204 0.7095 -0.5470

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