GENERAL INFO

Title: 000270681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl2N3O2
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: -1851.03061260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6912 -4.7440 -2.1302 7.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7294 -147.7190 -154.4552 -15.8953 17.9426 -4.2400

JOB |

Energies

Energy Value Units
SCF Done: -1851.03062292 Eh
Zero-point correction 0.261347 Eh
Thermal correction to Energy 0.282905 Eh
Thermal correction to Enthalpy 0.283849 Eh
Thermal correction to Gibbs Free Energy 0.209158 Eh
Sum of electronic and zero-point Energies -1850.769276 Eh
Sum of electronic and thermal Energies -1850.747718 Eh
Sum of electronic and thermal Enthalpies -1850.746773 Eh
Sum of electronic and thermal Free Energies -1850.821465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6071 4.8327 -2.1141 7.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0961 -147.3922 -155.3682 -17.6729 -16.2666 4.4096

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