GENERAL INFO

Title: 000258824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl2N2O2
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: -1871.80177217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6153 0.6117 0.3275 3.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5177 -149.2790 -155.7041 12.0875 11.4776 -5.2499

JOB |

Energies

Energy Value Units
SCF Done: -1871.80174415 Eh
Zero-point correction 0.257318 Eh
Thermal correction to Energy 0.277795 Eh
Thermal correction to Enthalpy 0.278739 Eh
Thermal correction to Gibbs Free Energy 0.204285 Eh
Sum of electronic and zero-point Energies -1871.544426 Eh
Sum of electronic and thermal Energies -1871.523949 Eh
Sum of electronic and thermal Enthalpies -1871.523005 Eh
Sum of electronic and thermal Free Energies -1871.597459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6314 -0.5468 0.2543 3.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5778 -150.2286 -154.0081 13.4211 -9.0346 5.7654

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