GENERAL INFO

Title: Ru_31a_5_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198753
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H23N5ORu
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 3

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: -1561.74551717 Eh

Spin

S^2

S**2 before annihilation = 2.0109

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1634 0.0849 7.8847 10.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4522 -107.4764 -189.4081 4.6832 5.5962 5.2668

JOB |

Energies

Energy Value Units
SCF Done: -1561.74551717 Eh
Zero-point correction 0.464196 Eh
Thermal correction to Energy 0.493096 Eh
Thermal correction to Enthalpy 0.494040 Eh
Thermal correction to Gibbs Free Energy 0.403419 Eh
Sum of electronic and zero-point Energies -1561.281321 Eh
Sum of electronic and thermal Energies -1561.252421 Eh
Sum of electronic and thermal Enthalpies -1561.251477 Eh
Sum of electronic and thermal Free Energies -1561.342098 Eh

Spin

S^2

S**2 before annihilation = 2.0109

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1634 0.0849 7.8847 10.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4521 -107.4763 -189.4080 4.6831 5.5962 5.2668

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