GENERAL INFO

Title: 000189638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 2 N 2 O 1
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: -1719.29349685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4524 -1.2056 0.5185 3.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8004 -129.5515 -138.1687 14.3335 -6.0337 -4.3668

JOB |

Energies

Energy Value Units
SCF Done: -1719.29343759 Eh
Zero-point correction 0.217065 Eh
Thermal correction to Energy 0.234850 Eh
Thermal correction to Enthalpy 0.235794 Eh
Thermal correction to Gibbs Free Energy 0.167005 Eh
Sum of electronic and zero-point Energies -1719.076373 Eh
Sum of electronic and thermal Energies -1719.058588 Eh
Sum of electronic and thermal Enthalpies -1719.057644 Eh
Sum of electronic and thermal Free Energies -1719.126433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4303 -1.3683 0.0367 3.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7067 -126.8934 -140.0011 -16.7973 -0.1779 -0.0117

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