GENERAL INFO

Title: 000222654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl2NO5
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: -1967.03443129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5255 2.4614 -1.3878 3.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8132 -152.2337 -145.2882 -5.0216 -6.6855 -11.5900

JOB |

Energies

Energy Value Units
SCF Done: -1967.03438399 Eh
Zero-point correction 0.260905 Eh
Thermal correction to Energy 0.283884 Eh
Thermal correction to Enthalpy 0.284828 Eh
Thermal correction to Gibbs Free Energy 0.205078 Eh
Sum of electronic and zero-point Energies -1966.773479 Eh
Sum of electronic and thermal Energies -1966.750500 Eh
Sum of electronic and thermal Enthalpies -1966.749556 Eh
Sum of electronic and thermal Free Energies -1966.829306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8267 -1.5581 1.9846 3.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3396 -155.7145 -140.7827 3.8380 5.8806 -7.0139

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