GENERAL INFO

Title: 000239322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20Cl4N2O
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: -2835.53408380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6625 -1.8362 0.2868 2.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8645 -200.3426 -201.9889 -6.0583 -3.8162 8.1895

JOB |

Energies

Energy Value Units
SCF Done: -2835.53407525 Eh
Zero-point correction 0.362809 Eh
Thermal correction to Energy 0.390119 Eh
Thermal correction to Enthalpy 0.391063 Eh
Thermal correction to Gibbs Free Energy 0.298768 Eh
Sum of electronic and zero-point Energies -2835.171266 Eh
Sum of electronic and thermal Energies -2835.143956 Eh
Sum of electronic and thermal Enthalpies -2835.143012 Eh
Sum of electronic and thermal Free Energies -2835.235307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9851 -1.4090 0.5434 2.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8202 -196.2803 -202.4832 -5.6446 -1.4071 9.2822

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