GENERAL INFO

Title: IM3-dash
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216229
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C39H42CuN2O8Ru
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3956.55953910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1301 1.6317 -4.2338 7.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2766 -260.4565 -298.8896 -10.9598 13.9535 -1.0161

JOB |

Energies

Energy Value Units
SCF Done: -3956.55953910 Eh
Zero-point correction 0.740228 Eh
Thermal correction to Energy 0.791965 Eh
Thermal correction to Enthalpy 0.792909 Eh
Thermal correction to Gibbs Free Energy 0.652722 Eh
Sum of electronic and zero-point Energies -3955.819311 Eh
Sum of electronic and thermal Energies -3955.767574 Eh
Sum of electronic and thermal Enthalpies -3955.766630 Eh
Sum of electronic and thermal Free Energies -3955.906817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1301 1.6317 -4.2338 7.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2767 -260.4566 -298.8897 -10.9598 13.9535 -1.0161

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