GENERAL INFO

Title: //tpssh_molsimps Ru_31a_9_//tpssh_molsimps/Ru_31a_9_ OH//tpssh_molsimps/Ru_31a_9_/OH LS Ru_31a_9_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197239
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H20N5O3Ru
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 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: -1596.34545791 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1514 4.8695 11.2866 12.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3387 -206.3547 -195.3279 1.5706 9.8968 1.6162

JOB |

Energies

Energy Value Units
SCF Done: -1596.34545791 Eh
Zero-point correction 0.415045 Eh
Thermal correction to Energy 0.443990 Eh
Thermal correction to Enthalpy 0.444934 Eh
Thermal correction to Gibbs Free Energy 0.353867 Eh
Sum of electronic and zero-point Energies -1595.930413 Eh
Sum of electronic and thermal Energies -1595.901468 Eh
Sum of electronic and thermal Enthalpies -1595.900524 Eh
Sum of electronic and thermal Free Energies -1595.991591 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1515 4.8695 11.2866 12.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3387 -206.3548 -195.3280 1.5706 9.8967 1.6162

Report data Creative Commons License
This HTML file Creative Commons License