GENERAL INFO

Title: 000289052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183723
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: -1544.09750732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3587 3.1618 -0.8789 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1905 -149.5364 -168.0372 -9.1886 -5.7097 -9.5633

JOB |

Energies

Energy Value Units
SCF Done: -1544.09752067 Eh
Zero-point correction 0.309365 Eh
Thermal correction to Energy 0.331718 Eh
Thermal correction to Enthalpy 0.332662 Eh
Thermal correction to Gibbs Free Energy 0.254586 Eh
Sum of electronic and zero-point Energies -1543.788156 Eh
Sum of electronic and thermal Energies -1543.765803 Eh
Sum of electronic and thermal Enthalpies -1543.764859 Eh
Sum of electronic and thermal Free Energies -1543.842934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5261 -3.1072 -0.7941 3.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0679 -146.8128 -168.3916 -10.1495 8.0972 8.2139

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