GENERAL INFO

Title: 000286995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16ClN3O3
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: -1544.10125695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3287 1.4509 1.1862 1.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8793 -138.3491 -145.8475 1.2202 1.0467 -1.5411

JOB |

Energies

Energy Value Units
SCF Done: -1544.10123101 Eh
Zero-point correction 0.310302 Eh
Thermal correction to Energy 0.332279 Eh
Thermal correction to Enthalpy 0.333223 Eh
Thermal correction to Gibbs Free Energy 0.255619 Eh
Sum of electronic and zero-point Energies -1543.790929 Eh
Sum of electronic and thermal Energies -1543.768952 Eh
Sum of electronic and thermal Enthalpies -1543.768008 Eh
Sum of electronic and thermal Free Energies -1543.845612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3265 -1.4470 -1.1921 1.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5359 -138.3128 -146.0144 0.3332 -1.4068 -1.5984

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