GENERAL INFO

Title: 000295332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2NO2
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: -1742.79282149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0662 -0.1310 1.2205 1.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2296 -139.8507 -139.7175 7.1859 -7.5654 2.5506

JOB |

Energies

Energy Value Units
SCF Done: -1742.79277327 Eh
Zero-point correction 0.271573 Eh
Thermal correction to Energy 0.291259 Eh
Thermal correction to Enthalpy 0.292203 Eh
Thermal correction to Gibbs Free Energy 0.220260 Eh
Sum of electronic and zero-point Energies -1742.521200 Eh
Sum of electronic and thermal Energies -1742.501514 Eh
Sum of electronic and thermal Enthalpies -1742.500570 Eh
Sum of electronic and thermal Free Energies -1742.572514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7063 0.5636 1.3521 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4655 -137.0356 -136.6048 9.8960 6.6030 1.0486

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