GENERAL INFO

Title: 000213712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClN3O5
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: -1653.77456653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2385 -0.9363 2.1552 5.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1181 -159.6635 -157.2244 -0.1902 1.6239 5.3805

JOB |

Energies

Energy Value Units
SCF Done: -1653.77449406 Eh
Zero-point correction 0.264596 Eh
Thermal correction to Energy 0.286903 Eh
Thermal correction to Enthalpy 0.287847 Eh
Thermal correction to Gibbs Free Energy 0.209706 Eh
Sum of electronic and zero-point Energies -1653.509898 Eh
Sum of electronic and thermal Energies -1653.487591 Eh
Sum of electronic and thermal Enthalpies -1653.486647 Eh
Sum of electronic and thermal Free Energies -1653.564789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3417 0.4524 -2.0558 5.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3133 -159.3062 -158.0833 1.7298 -1.6873 5.4111

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