GENERAL INFO

Title: 000278022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177286
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: -1703.50566417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4959 3.7485 -0.0632 3.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9306 -132.9634 -134.9809 13.2438 -2.8081 -1.2245

JOB |

Energies

Energy Value Units
SCF Done: -1703.50565388 Eh
Zero-point correction 0.242572 Eh
Thermal correction to Energy 0.261590 Eh
Thermal correction to Enthalpy 0.262534 Eh
Thermal correction to Gibbs Free Energy 0.192312 Eh
Sum of electronic and zero-point Energies -1703.263082 Eh
Sum of electronic and thermal Energies -1703.244064 Eh
Sum of electronic and thermal Enthalpies -1703.243120 Eh
Sum of electronic and thermal Free Energies -1703.313342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5942 3.7349 0.0074 3.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7907 -132.3562 -135.1695 15.3530 -0.0206 -0.0099

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