GENERAL INFO

Title: 000278023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177279
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: -1703.51131966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5821 3.0533 1.1132 4.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6461 -125.3188 -133.8035 18.6330 7.6985 3.5381

JOB |

Energies

Energy Value Units
SCF Done: -1703.51133757 Eh
Zero-point correction 0.242696 Eh
Thermal correction to Energy 0.261685 Eh
Thermal correction to Enthalpy 0.262629 Eh
Thermal correction to Gibbs Free Energy 0.192649 Eh
Sum of electronic and zero-point Energies -1703.268641 Eh
Sum of electronic and thermal Energies -1703.249653 Eh
Sum of electronic and thermal Enthalpies -1703.248709 Eh
Sum of electronic and thermal Free Energies -1703.318689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5877 -3.2441 0.0313 4.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9069 -124.8201 -135.0592 -21.8982 0.1160 0.0292

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