GENERAL INFO

Title: 000076404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 4 O 4
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: -1598.19287124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2160 -0.7713 -0.3412 15.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4146 -167.0934 -153.8392 2.4845 -0.0355 3.0020

JOB |

Energies

Energy Value Units
SCF Done: -1598.19281649 Eh
Zero-point correction 0.314559 Eh
Thermal correction to Energy 0.338069 Eh
Thermal correction to Enthalpy 0.339013 Eh
Thermal correction to Gibbs Free Energy 0.259056 Eh
Sum of electronic and zero-point Energies -1597.878257 Eh
Sum of electronic and thermal Energies -1597.854748 Eh
Sum of electronic and thermal Enthalpies -1597.853804 Eh
Sum of electronic and thermal Free Energies -1597.933761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2368 -0.3071 -0.0990 15.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1470 -166.4863 -154.1826 0.7865 -0.4435 3.7162

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