GENERAL INFO

Title: 000280006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2N2O3
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: -1871.99861225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6737 0.8991 0.1793 1.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0276 -136.5722 -150.1376 -7.9270 -3.8899 0.1661

JOB |

Energies

Energy Value Units
SCF Done: -1871.99865760 Eh
Zero-point correction 0.270830 Eh
Thermal correction to Energy 0.292365 Eh
Thermal correction to Enthalpy 0.293309 Eh
Thermal correction to Gibbs Free Energy 0.215175 Eh
Sum of electronic and zero-point Energies -1871.727828 Eh
Sum of electronic and thermal Energies -1871.706293 Eh
Sum of electronic and thermal Enthalpies -1871.705348 Eh
Sum of electronic and thermal Free Energies -1871.783482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8647 0.3509 0.2029 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0766 -132.5816 -147.9933 -1.0858 3.6024 -3.5960

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