GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Ru_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Ru_oct_desorbed_1_/VAC HS Ru_pbp_1_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195516
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H18N6O4Ru
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1801.31035344 Eh

Spin

S^2

S**2 before annihilation = 6.0231

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1911 12.6624 -1.0201 13.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8444 -164.6752 -308.4868 6.5515 3.1871 16.9549

JOB |

Energies

Energy Value Units
SCF Done: -1801.31035344 Eh
Zero-point correction 0.412223 Eh
Thermal correction to Energy 0.444687 Eh
Thermal correction to Enthalpy 0.445631 Eh
Thermal correction to Gibbs Free Energy 0.341614 Eh
Sum of electronic and zero-point Energies -1800.898130 Eh
Sum of electronic and thermal Energies -1800.865666 Eh
Sum of electronic and thermal Enthalpies -1800.864722 Eh
Sum of electronic and thermal Free Energies -1800.968740 Eh

Spin

S^2

S**2 before annihilation = 6.0231

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1911 12.6624 -1.0201 13.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8444 -164.6752 -308.4868 6.5515 3.1871 16.9549

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