GENERAL INFO

Title: 000229007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2N2O2
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: -1756.46634679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7259 0.0667 -2.3163 2.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8794 -151.7199 -132.2455 -0.9160 -9.1228 11.9395

JOB |

Energies

Energy Value Units
SCF Done: -1756.46634830 Eh
Zero-point correction 0.217481 Eh
Thermal correction to Energy 0.235444 Eh
Thermal correction to Enthalpy 0.236388 Eh
Thermal correction to Gibbs Free Energy 0.168413 Eh
Sum of electronic and zero-point Energies -1756.248868 Eh
Sum of electronic and thermal Energies -1756.230905 Eh
Sum of electronic and thermal Enthalpies -1756.229961 Eh
Sum of electronic and thermal Free Energies -1756.297936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7128 0.1027 -2.3191 2.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8366 -152.1667 -131.4202 -0.8750 -9.1862 10.9851

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