GENERAL INFO

Title: 000281474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClN3O3
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: -1467.92980931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2258 -0.8344 0.4269 5.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4596 -123.8219 -142.1402 -3.5763 8.5156 6.6311

JOB |

Energies

Energy Value Units
SCF Done: -1467.92977275 Eh
Zero-point correction 0.298219 Eh
Thermal correction to Energy 0.319601 Eh
Thermal correction to Enthalpy 0.320545 Eh
Thermal correction to Gibbs Free Energy 0.243938 Eh
Sum of electronic and zero-point Energies -1467.631554 Eh
Sum of electronic and thermal Energies -1467.610172 Eh
Sum of electronic and thermal Enthalpies -1467.609228 Eh
Sum of electronic and thermal Free Energies -1467.685835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2711 -0.5107 -0.3614 5.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9100 -123.8268 -144.7639 6.4232 -9.6022 4.4230

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