GENERAL INFO

Title: 000274174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16Cl5NO4
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: -3539.97547884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5556 -1.1964 -2.5938 3.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0940 -213.7228 -230.9814 1.4794 -3.8410 -0.8154

JOB |

Energies

Energy Value Units
SCF Done: -3539.97528559 Eh
Zero-point correction 0.336524 Eh
Thermal correction to Energy 0.367401 Eh
Thermal correction to Enthalpy 0.368345 Eh
Thermal correction to Gibbs Free Energy 0.266800 Eh
Sum of electronic and zero-point Energies -3539.638761 Eh
Sum of electronic and thermal Energies -3539.607885 Eh
Sum of electronic and thermal Enthalpies -3539.606941 Eh
Sum of electronic and thermal Free Energies -3539.708486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5882 -0.0508 -2.8379 3.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0972 -215.1981 -229.0351 2.6808 -6.2119 5.2470

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