GENERAL INFO

Title: 000134322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 5
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: -1351.88642227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1755 3.9079 -1.8979 4.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7743 -127.7391 -129.4746 -10.5159 -9.8143 -5.9490

JOB |

Energies

Energy Value Units
SCF Done: -1351.88643872 Eh
Zero-point correction 0.296033 Eh
Thermal correction to Energy 0.315974 Eh
Thermal correction to Enthalpy 0.316918 Eh
Thermal correction to Gibbs Free Energy 0.245134 Eh
Sum of electronic and zero-point Energies -1351.590406 Eh
Sum of electronic and thermal Energies -1351.570465 Eh
Sum of electronic and thermal Enthalpies -1351.569521 Eh
Sum of electronic and thermal Free Energies -1351.641305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4007 4.3290 0.0326 4.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9911 -122.6559 -133.7847 -2.3311 -13.5712 -2.3202

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