GENERAL INFO

Title: Ru_31a_8_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198744
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H22N5O3Ru
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: -1750.00506630 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1968 6.5768 8.2268 10.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8538 -203.4937 -231.3858 -8.1446 13.9260 -6.4537

JOB |

Energies

Energy Value Units
SCF Done: -1750.00506630 Eh
Zero-point correction 0.461534 Eh
Thermal correction to Energy 0.493290 Eh
Thermal correction to Enthalpy 0.494234 Eh
Thermal correction to Gibbs Free Energy 0.396309 Eh
Sum of electronic and zero-point Energies -1749.543533 Eh
Sum of electronic and thermal Energies -1749.511776 Eh
Sum of electronic and thermal Enthalpies -1749.510832 Eh
Sum of electronic and thermal Free Energies -1749.608758 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1968 6.5768 8.2268 10.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8538 -203.4937 -231.3858 -8.1446 13.9260 -6.4537

Report data Creative Commons License
This HTML file Creative Commons License