GENERAL INFO

Title: 000278400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177061
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: -1908.86916922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8791 2.9102 -0.5720 4.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3876 -150.6264 -155.1942 19.1894 -2.5768 0.6969

JOB |

Energies

Energy Value Units
SCF Done: -1908.86917646 Eh
Zero-point correction 0.252901 Eh
Thermal correction to Energy 0.274321 Eh
Thermal correction to Enthalpy 0.275265 Eh
Thermal correction to Gibbs Free Energy 0.199308 Eh
Sum of electronic and zero-point Energies -1908.616276 Eh
Sum of electronic and thermal Energies -1908.594856 Eh
Sum of electronic and thermal Enthalpies -1908.593911 Eh
Sum of electronic and thermal Free Energies -1908.669868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9059 2.8594 0.6818 4.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1298 -147.3343 -154.8037 -17.7576 2.0929 -2.5304

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