GENERAL INFO

Title: 000245547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2N2O2
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: -1567.33605263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3942 0.4478 -1.6801 2.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0344 -111.5441 -110.5248 -2.9405 -3.5578 -3.5816

JOB |

Energies

Energy Value Units
SCF Done: -1567.33602858 Eh
Zero-point correction 0.208661 Eh
Thermal correction to Energy 0.224783 Eh
Thermal correction to Enthalpy 0.225727 Eh
Thermal correction to Gibbs Free Energy 0.163226 Eh
Sum of electronic and zero-point Energies -1567.127367 Eh
Sum of electronic and thermal Energies -1567.111246 Eh
Sum of electronic and thermal Enthalpies -1567.110302 Eh
Sum of electronic and thermal Free Energies -1567.172803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3791 -0.4599 -1.6986 2.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5507 -111.9226 -110.3734 -1.9219 3.6738 3.8209

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