GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_31a_1_//ht_paper_misc/mult_test_molsimps/Ru_31a_1_ OH//ht_paper_misc/mult_test_molsimps/Ru_31a_1_/OH HS Ru_31a_1_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195530
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H24N7ORu
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: -1748.06381857 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0410 -4.7368 -5.4229 7.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5410 -152.1984 -156.2600 -20.0512 -18.7916 -17.7482

JOB |

Energies

Energy Value Units
SCF Done: -1748.06381857 Eh
Zero-point correction 0.496277 Eh
Thermal correction to Energy 0.528007 Eh
Thermal correction to Enthalpy 0.528951 Eh
Thermal correction to Gibbs Free Energy 0.432272 Eh
Sum of electronic and zero-point Energies -1747.567541 Eh
Sum of electronic and thermal Energies -1747.535811 Eh
Sum of electronic and thermal Enthalpies -1747.534867 Eh
Sum of electronic and thermal Free Energies -1747.631547 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0410 -4.7368 -5.4229 7.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5411 -152.1984 -156.2600 -20.0512 -18.7916 -17.7483

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