GENERAL INFO

Title: 000288558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2N2O2
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: -1794.50543276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5306 1.2801 -1.1730 3.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7780 -146.5327 -145.7907 21.2204 -1.4815 2.4935

JOB |

Energies

Energy Value Units
SCF Done: -1794.50542059 Eh
Zero-point correction 0.222966 Eh
Thermal correction to Energy 0.241581 Eh
Thermal correction to Enthalpy 0.242525 Eh
Thermal correction to Gibbs Free Energy 0.172589 Eh
Sum of electronic and zero-point Energies -1794.282454 Eh
Sum of electronic and thermal Energies -1794.263839 Eh
Sum of electronic and thermal Enthalpies -1794.262895 Eh
Sum of electronic and thermal Free Energies -1794.332831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3042 -1.9385 0.8977 3.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3921 -141.0672 -144.9993 -22.9067 -1.9858 2.9058

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