GENERAL INFO

Title: //tpssh_molsimps Ru_41a_3_//tpssh_molsimps/Ru_41a_3_ OH//tpssh_molsimps/Ru_41a_3_/OH LS Ru_41a_3_OH_LS-cartesian
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197049
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18N5ORu
Calculation type: Geometry optimization TS
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: -1406.59393559 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3866 0.8466 10.3283 10.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2745 -163.0317 -188.4934 -1.6762 -4.3215 -2.9928

JOB |

Energies

Energy Value Units
SCF Done: -1406.59393559 Eh
Zero-point correction 0.378445 Eh
Thermal correction to Energy 0.403295 Eh
Thermal correction to Enthalpy 0.404239 Eh
Thermal correction to Gibbs Free Energy 0.324773 Eh
Sum of electronic and zero-point Energies -1406.215491 Eh
Sum of electronic and thermal Energies -1406.190641 Eh
Sum of electronic and thermal Enthalpies -1406.189697 Eh
Sum of electronic and thermal Free Energies -1406.269162 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3866 0.8466 10.3283 10.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2745 -163.0317 -188.4934 -1.6762 -4.3215 -2.9928

Report data Creative Commons License
This HTML file Creative Commons License