GENERAL INFO

Title: 000207006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H11ClN2O4
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: -1637.54337497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9055 -4.5221 -2.5154 6.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0083 -164.5038 -159.9062 6.5020 8.9071 -6.4860

JOB |

Energies

Energy Value Units
SCF Done: -1637.54336054 Eh
Zero-point correction 0.262711 Eh
Thermal correction to Energy 0.284124 Eh
Thermal correction to Enthalpy 0.285068 Eh
Thermal correction to Gibbs Free Energy 0.208935 Eh
Sum of electronic and zero-point Energies -1637.280649 Eh
Sum of electronic and thermal Energies -1637.259237 Eh
Sum of electronic and thermal Enthalpies -1637.258293 Eh
Sum of electronic and thermal Free Energies -1637.334425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3622 -5.4617 -0.9462 6.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3050 -166.0122 -155.5655 14.7660 8.0607 -2.2652

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