GENERAL INFO

Title: 000294268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2N3O2
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: -1734.35399053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8965 0.2887 -0.5791 4.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2948 -129.9813 -125.6882 -2.9617 4.8553 -4.1856

JOB |

Energies

Energy Value Units
SCF Done: -1734.35404163 Eh
Zero-point correction 0.197389 Eh
Thermal correction to Energy 0.215403 Eh
Thermal correction to Enthalpy 0.216347 Eh
Thermal correction to Gibbs Free Energy 0.147557 Eh
Sum of electronic and zero-point Energies -1734.156652 Eh
Sum of electronic and thermal Energies -1734.138639 Eh
Sum of electronic and thermal Enthalpies -1734.137694 Eh
Sum of electronic and thermal Free Energies -1734.206485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9075 0.5587 0.0242 4.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9340 -123.0771 -132.5367 5.9677 -0.2677 -0.0623

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