GENERAL INFO

Title: 000293793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O6
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: -1636.81955992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2851 1.3446 3.5272 5.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2861 -180.5356 -169.6739 -18.9637 -22.1511 -12.9935

JOB |

Energies

Energy Value Units
SCF Done: -1636.81954879 Eh
Zero-point correction 0.269737 Eh
Thermal correction to Energy 0.292442 Eh
Thermal correction to Enthalpy 0.293386 Eh
Thermal correction to Gibbs Free Energy 0.211598 Eh
Sum of electronic and zero-point Energies -1636.549811 Eh
Sum of electronic and thermal Energies -1636.527107 Eh
Sum of electronic and thermal Enthalpies -1636.526163 Eh
Sum of electronic and thermal Free Energies -1636.607951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7896 1.0166 1.0304 5.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2691 -157.8806 -149.4587 -9.2800 5.2457 -9.8483

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