GENERAL INFO

Title: Ru_31a_6_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198750
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H22N5ORu
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 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: -1408.72079670 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2216 1.1513 5.2518 6.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6638 -95.9960 -163.2943 4.4194 5.3964 -5.4110

JOB |

Energies

Energy Value Units
SCF Done: -1408.72079670 Eh
Zero-point correction 0.428253 Eh
Thermal correction to Energy 0.455038 Eh
Thermal correction to Enthalpy 0.455982 Eh
Thermal correction to Gibbs Free Energy 0.370840 Eh
Sum of electronic and zero-point Energies -1408.292544 Eh
Sum of electronic and thermal Energies -1408.265759 Eh
Sum of electronic and thermal Enthalpies -1408.264815 Eh
Sum of electronic and thermal Free Energies -1408.349957 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2216 1.1513 5.2518 6.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6638 -95.9960 -163.2943 4.4194 5.3964 -5.4110

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