GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_3a1_1_//ht_paper_misc/mult_test_molsimps/Co_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Co_3a1_1_/VAC LS Co_3a1_1_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195564
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23CoN7
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: -1723.39414976 Eh

Spin

S^2

S**2 before annihilation = 0.7648

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 6.9077 0.1011 6.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9798 -132.5250 -145.9456 -0.0798 2.2013 -0.1414

JOB |

Energies

Energy Value Units
SCF Done: -1723.39414976 Eh
Zero-point correction 0.481282 Eh
Thermal correction to Energy 0.511006 Eh
Thermal correction to Enthalpy 0.511950 Eh
Thermal correction to Gibbs Free Energy 0.418121 Eh
Sum of electronic and zero-point Energies -1722.912867 Eh
Sum of electronic and thermal Energies -1722.883144 Eh
Sum of electronic and thermal Enthalpies -1722.882200 Eh
Sum of electronic and thermal Free Energies -1722.976029 Eh

Spin

S^2

S**2 before annihilation = 0.7648

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 6.9077 0.1011 6.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9798 -132.5250 -145.9456 -0.0798 2.2013 -0.1414

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