GENERAL INFO

Title: 000295463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO2
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: -1703.56048391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6335 -0.3805 -0.9981 1.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5588 -132.4857 -119.1305 -0.0657 -1.1023 6.2171

JOB |

Energies

Energy Value Units
SCF Done: -1703.56045970 Eh
Zero-point correction 0.243758 Eh
Thermal correction to Energy 0.262053 Eh
Thermal correction to Enthalpy 0.262998 Eh
Thermal correction to Gibbs Free Energy 0.195871 Eh
Sum of electronic and zero-point Energies -1703.316702 Eh
Sum of electronic and thermal Energies -1703.298406 Eh
Sum of electronic and thermal Enthalpies -1703.297462 Eh
Sum of electronic and thermal Free Energies -1703.364589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6338 -1.0676 0.0106 1.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5281 -116.9847 -134.9256 -1.0849 0.1189 0.1490

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