GENERAL INFO

Title: 000278024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177280
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: -1703.51442481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3038 3.7288 -2.4661 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4872 -132.0443 -134.0905 -11.7312 7.5963 -1.7123

JOB |

Energies

Energy Value Units
SCF Done: -1703.51444906 Eh
Zero-point correction 0.242669 Eh
Thermal correction to Energy 0.261672 Eh
Thermal correction to Enthalpy 0.262616 Eh
Thermal correction to Gibbs Free Energy 0.192763 Eh
Sum of electronic and zero-point Energies -1703.271780 Eh
Sum of electronic and thermal Energies -1703.252777 Eh
Sum of electronic and thermal Enthalpies -1703.251833 Eh
Sum of electronic and thermal Free Energies -1703.321686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3974 -4.3998 -0.0485 5.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2983 -131.6269 -135.0415 16.0515 0.1526 0.0779

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