GENERAL INFO

Title: 000212270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl2N5O2
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: -1960.28680100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3257 6.0580 -1.1149 9.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9267 -141.6425 -151.8444 -5.0568 3.5398 -3.8929

JOB |

Energies

Energy Value Units
SCF Done: -1960.28672675 Eh
Zero-point correction 0.270265 Eh
Thermal correction to Energy 0.292125 Eh
Thermal correction to Enthalpy 0.293070 Eh
Thermal correction to Gibbs Free Energy 0.213603 Eh
Sum of electronic and zero-point Energies -1960.016462 Eh
Sum of electronic and thermal Energies -1959.994601 Eh
Sum of electronic and thermal Enthalpies -1959.993657 Eh
Sum of electronic and thermal Free Energies -1960.073124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4791 4.4401 -0.0826 9.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8473 -144.3115 -152.8861 -12.8875 3.6926 -1.4076

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