GENERAL INFO

Title: 000276670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClN3O3
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: -1505.94708956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0024 -0.5874 0.0060 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1927 -139.6802 -147.8651 17.5766 1.2767 2.4065

JOB |

Energies

Energy Value Units
SCF Done: -1505.94708820 Eh
Zero-point correction 0.302333 Eh
Thermal correction to Energy 0.324253 Eh
Thermal correction to Enthalpy 0.325197 Eh
Thermal correction to Gibbs Free Energy 0.248457 Eh
Sum of electronic and zero-point Energies -1505.644755 Eh
Sum of electronic and thermal Energies -1505.622836 Eh
Sum of electronic and thermal Enthalpies -1505.621891 Eh
Sum of electronic and thermal Free Energies -1505.698631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9804 -0.7203 0.0413 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2815 -138.8408 -147.8541 16.3773 1.5785 2.3740

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