GENERAL INFO

Title: AzoDyoZnReact_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328443
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C22H30F6O8S2Zn
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4631.96586241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0844 4.7430 0.4926 9.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9930 -259.5129 -254.4696 4.4783 2.3695 15.0997

JOB |

Energies

Energy Value Units
SCF Done: -4631.96586241 Eh
Zero-point correction 0.530568 Eh
Thermal correction to Energy 0.570667 Eh
Thermal correction to Enthalpy 0.571611 Eh
Thermal correction to Gibbs Free Energy 0.454061 Eh
Sum of electronic and zero-point Energies -4631.435295 Eh
Sum of electronic and thermal Energies -4631.395195 Eh
Sum of electronic and thermal Enthalpies -4631.394251 Eh
Sum of electronic and thermal Free Energies -4631.511802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0844 4.7430 0.4926 9.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9930 -259.5129 -254.4696 4.4783 2.3695 15.0997

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