GENERAL INFO

Title: Ru_31a_1_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198802
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23N7ORu
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: -1747.42436465 Eh

Spin

S^2

S**2 before annihilation = 2.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6336 -4.9053 -6.1651 9.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7661 -150.4200 -159.9675 -20.9455 -21.8810 -25.9867

JOB |

Energies

Energy Value Units
SCF Done: -1747.42436465 Eh
Zero-point correction 0.485075 Eh
Thermal correction to Energy 0.516583 Eh
Thermal correction to Enthalpy 0.517527 Eh
Thermal correction to Gibbs Free Energy 0.420371 Eh
Sum of electronic and zero-point Energies -1746.939290 Eh
Sum of electronic and thermal Energies -1746.907782 Eh
Sum of electronic and thermal Enthalpies -1746.906838 Eh
Sum of electronic and thermal Free Energies -1747.003993 Eh

Spin

S^2

S**2 before annihilation = 2.0111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6336 -4.9053 -6.1651 9.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7662 -150.4201 -159.9675 -20.9454 -21.8810 -25.9866

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