GENERAL INFO

Title: 000252005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2N3O
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: -1698.42620077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8402 -2.2356 -1.2824 8.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4348 -130.0208 -120.4853 -8.1083 -6.9418 1.0847

JOB |

Energies

Energy Value Units
SCF Done: -1698.42618264 Eh
Zero-point correction 0.218973 Eh
Thermal correction to Energy 0.237803 Eh
Thermal correction to Enthalpy 0.238747 Eh
Thermal correction to Gibbs Free Energy 0.168300 Eh
Sum of electronic and zero-point Energies -1698.207209 Eh
Sum of electronic and thermal Energies -1698.188380 Eh
Sum of electronic and thermal Enthalpies -1698.187436 Eh
Sum of electronic and thermal Free Energies -1698.257883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0178 -1.0688 1.6398 8.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1056 -118.7975 -128.8016 -3.2521 3.9632 -1.3509

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