GENERAL INFO

Title: 000289816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8Cl2N2O3
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: -1868.33783283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 0.6465 0.0039 0.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6416 -146.7833 -145.9768 0.0315 -0.4615 0.0385

JOB |

Energies

Energy Value Units
SCF Done: -1868.33785701 Eh
Zero-point correction 0.200946 Eh
Thermal correction to Energy 0.220532 Eh
Thermal correction to Enthalpy 0.221476 Eh
Thermal correction to Gibbs Free Energy 0.148378 Eh
Sum of electronic and zero-point Energies -1868.136911 Eh
Sum of electronic and thermal Energies -1868.117325 Eh
Sum of electronic and thermal Enthalpies -1868.116381 Eh
Sum of electronic and thermal Free Energies -1868.189479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0077 -0.6465 -0.0081 0.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6118 -146.8514 -146.0060 0.0484 0.2028 -0.0561

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