GENERAL INFO

Title: 000224515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14ClN3O3
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: -1618.87557984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7971 6.9297 -2.9151 9.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4636 -141.9545 -159.9556 5.9818 11.1438 4.2952

JOB |

Energies

Energy Value Units
SCF Done: -1618.87559533 Eh
Zero-point correction 0.297412 Eh
Thermal correction to Energy 0.319836 Eh
Thermal correction to Enthalpy 0.320780 Eh
Thermal correction to Gibbs Free Energy 0.244088 Eh
Sum of electronic and zero-point Energies -1618.578183 Eh
Sum of electronic and thermal Energies -1618.555759 Eh
Sum of electronic and thermal Enthalpies -1618.554815 Eh
Sum of electronic and thermal Free Energies -1618.631508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3391 -3.7699 2.5266 9.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4225 -159.6792 -160.2140 -33.1364 -15.0791 -2.2755

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