GENERAL INFO

Title: 000293843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13ClN2O4
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: -1562.64242902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4073 -0.5436 -0.1843 6.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1292 -135.1964 -157.6910 -24.1499 7.7467 3.7705

JOB |

Energies

Energy Value Units
SCF Done: -1562.64238055 Eh
Zero-point correction 0.272993 Eh
Thermal correction to Energy 0.294591 Eh
Thermal correction to Enthalpy 0.295535 Eh
Thermal correction to Gibbs Free Energy 0.218535 Eh
Sum of electronic and zero-point Energies -1562.369388 Eh
Sum of electronic and thermal Energies -1562.347790 Eh
Sum of electronic and thermal Enthalpies -1562.346845 Eh
Sum of electronic and thermal Free Energies -1562.423845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4295 -0.1930 -0.0375 6.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7171 -142.7177 -148.3920 -24.2442 -1.8374 13.1910

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