GENERAL INFO

Title: 000276825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13Cl2NO3
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: -1930.91780273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3939 -0.2163 1.2742 5.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9931 -158.2971 -156.6997 -6.9768 -6.1780 -6.0427

JOB |

Energies

Energy Value Units
SCF Done: -1930.91779827 Eh
Zero-point correction 0.269910 Eh
Thermal correction to Energy 0.292362 Eh
Thermal correction to Enthalpy 0.293307 Eh
Thermal correction to Gibbs Free Energy 0.215188 Eh
Sum of electronic and zero-point Energies -1930.647888 Eh
Sum of electronic and thermal Energies -1930.625436 Eh
Sum of electronic and thermal Enthalpies -1930.624492 Eh
Sum of electronic and thermal Free Energies -1930.702611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3893 -0.3999 -1.2437 5.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8042 -162.4086 -152.1098 8.7446 2.6049 -3.1552

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