GENERAL INFO

Title: 000213691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11Cl2N3O5
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: -2113.15328630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9355 1.9051 -1.2836 3.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3210 -181.2659 -172.7406 -20.0535 1.2215 3.7906

JOB |

Energies

Energy Value Units
SCF Done: -2113.15327553 Eh
Zero-point correction 0.254700 Eh
Thermal correction to Energy 0.278621 Eh
Thermal correction to Enthalpy 0.279565 Eh
Thermal correction to Gibbs Free Energy 0.195046 Eh
Sum of electronic and zero-point Energies -2112.898575 Eh
Sum of electronic and thermal Energies -2112.874655 Eh
Sum of electronic and thermal Enthalpies -2112.873711 Eh
Sum of electronic and thermal Free Energies -2112.958229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2165 -1.8762 -0.7702 3.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4983 -178.3960 -172.0131 -20.7102 2.6177 -0.8468

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