GENERAL INFO

Title: 000215389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H14ClN3O3
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: -1733.12369031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0701 -4.4100 1.1344 8.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7967 -185.6486 -170.6472 2.0027 -6.0177 5.7405

JOB |

Energies

Energy Value Units
SCF Done: -1733.12370512 Eh
Zero-point correction 0.314779 Eh
Thermal correction to Energy 0.338809 Eh
Thermal correction to Enthalpy 0.339754 Eh
Thermal correction to Gibbs Free Energy 0.257698 Eh
Sum of electronic and zero-point Energies -1732.808926 Eh
Sum of electronic and thermal Energies -1732.784896 Eh
Sum of electronic and thermal Enthalpies -1732.783951 Eh
Sum of electronic and thermal Free Energies -1732.866008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9027 4.7971 -0.2535 8.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3416 -188.0510 -169.0358 -1.3193 4.9676 2.1180

Report data Creative Commons License
This HTML file Creative Commons License