GENERAL INFO

Title: 000212771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Cl2N2O3
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: -1908.89508679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2584 2.3846 -2.6067 4.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3168 -166.9718 -153.1243 6.3409 -15.8741 -3.6056

JOB |

Energies

Energy Value Units
SCF Done: -1908.89511958 Eh
Zero-point correction 0.254229 Eh
Thermal correction to Energy 0.274941 Eh
Thermal correction to Enthalpy 0.275885 Eh
Thermal correction to Gibbs Free Energy 0.202307 Eh
Sum of electronic and zero-point Energies -1908.640891 Eh
Sum of electronic and thermal Energies -1908.620179 Eh
Sum of electronic and thermal Enthalpies -1908.619234 Eh
Sum of electronic and thermal Free Energies -1908.692812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3614 2.0595 1.4288 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6937 -155.9285 -153.4126 -12.3257 -9.5191 12.4531

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