GENERAL INFO

Title: 000186710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 N 3 O 2
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: -1697.55549520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2252 0.9684 -0.0369 8.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6932 -132.6260 -124.0051 -7.5864 -0.4590 -0.5675

JOB |

Energies

Energy Value Units
SCF Done: -1697.55546962 Eh
Zero-point correction 0.218463 Eh
Thermal correction to Energy 0.234975 Eh
Thermal correction to Enthalpy 0.235919 Eh
Thermal correction to Gibbs Free Energy 0.172243 Eh
Sum of electronic and zero-point Energies -1697.337007 Eh
Sum of electronic and thermal Energies -1697.320494 Eh
Sum of electronic and thermal Enthalpies -1697.319550 Eh
Sum of electronic and thermal Free Energies -1697.383227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2579 -0.6318 -0.0551 8.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2645 -131.8571 -123.9986 7.3931 0.3594 -0.5376

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