GENERAL INFO

Title: 000220532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32Cl4N2O2
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: -2879.78807315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0422 2.7553 -0.0185 2.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3646 -225.1910 -187.5663 -0.2555 19.1961 -0.0902

JOB |

Energies

Energy Value Units
SCF Done: -2879.78803481 Eh
Zero-point correction 0.490389 Eh
Thermal correction to Energy 0.522563 Eh
Thermal correction to Enthalpy 0.523507 Eh
Thermal correction to Gibbs Free Energy 0.421616 Eh
Sum of electronic and zero-point Energies -2879.297645 Eh
Sum of electronic and thermal Energies -2879.265472 Eh
Sum of electronic and thermal Enthalpies -2879.264528 Eh
Sum of electronic and thermal Free Energies -2879.366419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 -2.7550 0.0155 2.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7149 -224.7894 -186.2243 -0.4529 -17.1832 0.5486

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