GENERAL INFO

Title: 000241698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Cl4N4O2
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: -2980.76964122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6305 8.0636 -4.8130 10.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1679 -219.2950 -202.9145 24.6713 -16.8100 2.3536

JOB |

Energies

Energy Value Units
SCF Done: -2980.76963685 Eh
Zero-point correction 0.345837 Eh
Thermal correction to Energy 0.375395 Eh
Thermal correction to Enthalpy 0.376339 Eh
Thermal correction to Gibbs Free Energy 0.279626 Eh
Sum of electronic and zero-point Energies -2980.423800 Eh
Sum of electronic and thermal Energies -2980.394242 Eh
Sum of electronic and thermal Enthalpies -2980.393298 Eh
Sum of electronic and thermal Free Energies -2980.490011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2888 -6.8307 -1.2582 10.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3805 -172.6961 -204.1670 -13.3211 0.0799 6.8330

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