GENERAL INFO

Title: Ru_32a_31_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198737
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18N7ORu
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: -1439.61041481 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5471 -0.0089 3.1548 8.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5679 -96.2905 -157.8148 0.0459 23.4840 -0.0209

JOB |

Energies

Energy Value Units
SCF Done: -1439.61041481 Eh
Zero-point correction 0.382117 Eh
Thermal correction to Energy 0.407333 Eh
Thermal correction to Enthalpy 0.408277 Eh
Thermal correction to Gibbs Free Energy 0.326420 Eh
Sum of electronic and zero-point Energies -1439.228298 Eh
Sum of electronic and thermal Energies -1439.203082 Eh
Sum of electronic and thermal Enthalpies -1439.202138 Eh
Sum of electronic and thermal Free Energies -1439.283995 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5471 -0.0089 3.1548 8.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5679 -96.2904 -157.8148 0.0459 23.4840 -0.0209

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