GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_3a1_1_//ht_paper_misc/mult_test_molsimps/Ru_3a1_1_ OH//ht_paper_misc/mult_test_molsimps/Ru_3a1_1_/OH LS Ru_3a1_1_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195521
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H24N7ORu
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: 2 2

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: -1748.06975514 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3783 6.1908 9.9894 11.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4485 -138.2854 -167.4940 1.2254 2.3587 -3.8783

JOB |

Energies

Energy Value Units
SCF Done: -1748.06975514 Eh
Zero-point correction 0.496248 Eh
Thermal correction to Energy 0.528003 Eh
Thermal correction to Enthalpy 0.528947 Eh
Thermal correction to Gibbs Free Energy 0.430478 Eh
Sum of electronic and zero-point Energies -1747.573507 Eh
Sum of electronic and thermal Energies -1747.541752 Eh
Sum of electronic and thermal Enthalpies -1747.540808 Eh
Sum of electronic and thermal Free Energies -1747.639277 Eh

Spin

S^2

S**2 before annihilation = 0.7551

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3783 6.1908 9.9894 11.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4485 -138.2854 -167.4940 1.2254 2.3587 -3.8783

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