GENERAL INFO

Title: IM4C4(S)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278920
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H22Cl2N2O4Ru
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -2388.65123294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0583 4.6603 12.2607 16.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0003 -181.0320 -223.1336 -17.3880 21.0076 3.2210

JOB |

Energies

Energy Value Units
SCF Done: -2388.65123294 Eh
Zero-point correction 0.431201 Eh
Thermal correction to Energy 0.461561 Eh
Thermal correction to Enthalpy 0.462505 Eh
Thermal correction to Gibbs Free Energy 0.367964 Eh
Sum of electronic and zero-point Energies -2388.220032 Eh
Sum of electronic and thermal Energies -2388.189672 Eh
Sum of electronic and thermal Enthalpies -2388.188728 Eh
Sum of electronic and thermal Free Energies -2388.283269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0583 4.6603 12.2607 16.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0003 -181.0319 -223.1336 -17.3880 21.0076 3.2210

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