GENERAL INFO

Title: IM4C4(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278919
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H22Cl2N2O4Ru
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -2388.65672654 Eh

Spin

S^2

S**2 before annihilation = 2.0119

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4683 -1.5064 3.7342 13.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9754 -183.9202 -228.2951 -18.2149 8.1222 0.9881

JOB |

Energies

Energy Value Units
SCF Done: -2388.65672654 Eh
Zero-point correction 0.429439 Eh
Thermal correction to Energy 0.460122 Eh
Thermal correction to Enthalpy 0.461066 Eh
Thermal correction to Gibbs Free Energy 0.365747 Eh
Sum of electronic and zero-point Energies -2388.227287 Eh
Sum of electronic and thermal Energies -2388.196605 Eh
Sum of electronic and thermal Enthalpies -2388.195661 Eh
Sum of electronic and thermal Free Energies -2388.290980 Eh

Spin

S^2

S**2 before annihilation = 2.0119

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4683 -1.5064 3.7342 13.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9754 -183.9202 -228.2951 -18.2149 8.1222 0.9881

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