GENERAL INFO

Title: 000259339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN3O
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: -1316.47315595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5661 1.9596 1.4899 3.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6829 -109.7930 -138.2896 2.8711 6.2565 3.7801

JOB |

Energies

Energy Value Units
SCF Done: -1316.47319324 Eh
Zero-point correction 0.268492 Eh
Thermal correction to Energy 0.286468 Eh
Thermal correction to Enthalpy 0.287412 Eh
Thermal correction to Gibbs Free Energy 0.219470 Eh
Sum of electronic and zero-point Energies -1316.204701 Eh
Sum of electronic and thermal Energies -1316.186725 Eh
Sum of electronic and thermal Enthalpies -1316.185781 Eh
Sum of electronic and thermal Free Energies -1316.253724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6999 -2.0945 -0.9830 3.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6616 -109.5337 -137.9977 -4.8177 -7.4686 -0.5256

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