GENERAL INFO

Title: 000280100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H15Cl2NO3
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: -2122.37060646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0320 -4.3966 -3.9873 6.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6314 -185.0666 -182.8290 -2.6736 0.5725 -10.7394

JOB |

Energies

Energy Value Units
SCF Done: -2122.37047281 Eh
Zero-point correction 0.321870 Eh
Thermal correction to Energy 0.346496 Eh
Thermal correction to Enthalpy 0.347441 Eh
Thermal correction to Gibbs Free Energy 0.263286 Eh
Sum of electronic and zero-point Energies -2122.048602 Eh
Sum of electronic and thermal Energies -2122.023976 Eh
Sum of electronic and thermal Enthalpies -2122.023032 Eh
Sum of electronic and thermal Free Energies -2122.107187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4862 -2.6895 5.3690 6.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9803 -177.5290 -188.6370 1.6502 1.1579 8.7175

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