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_ VAC//ht_paper_misc/mult_test_molsimps/Ru_31a_1_/VAC LS Ru_31a_1_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195527
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23N7Ru
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 1

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: -1672.24489513 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4829 0.2791 -1.5264 2.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5164 -144.8259 -156.7131 -13.1760 -17.2901 -7.1042

JOB |

Energies

Energy Value Units
SCF Done: -1672.24489513 Eh
Zero-point correction 0.482056 Eh
Thermal correction to Energy 0.511956 Eh
Thermal correction to Enthalpy 0.512900 Eh
Thermal correction to Gibbs Free Energy 0.420121 Eh
Sum of electronic and zero-point Energies -1671.762839 Eh
Sum of electronic and thermal Energies -1671.732939 Eh
Sum of electronic and thermal Enthalpies -1671.731995 Eh
Sum of electronic and thermal Free Energies -1671.824775 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4829 0.2791 -1.5264 2.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5163 -144.8259 -156.7131 -13.1760 -17.2901 -7.1042

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