GENERAL INFO

Title: 000276248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2N2O
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: -1719.31305054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9638 0.0041 0.4343 1.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2633 -117.2918 -145.9199 -0.0584 24.0320 0.2262

JOB |

Energies

Energy Value Units
SCF Done: -1719.31304356 Eh
Zero-point correction 0.217246 Eh
Thermal correction to Energy 0.235463 Eh
Thermal correction to Enthalpy 0.236407 Eh
Thermal correction to Gibbs Free Energy 0.167303 Eh
Sum of electronic and zero-point Energies -1719.095798 Eh
Sum of electronic and thermal Energies -1719.077581 Eh
Sum of electronic and thermal Enthalpies -1719.076636 Eh
Sum of electronic and thermal Free Energies -1719.145741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9732 -0.0098 0.4125 1.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1636 -117.2918 -144.7631 -0.0339 -23.9553 -0.1485

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