GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_32a_31//ht_paper_misc/mult_test_molsimps/Co_32a_31 OH//ht_paper_misc/mult_test_molsimps/Co_32a_31/OH LS Co_32a_31_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195570
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18CoN7O
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: -1490.77015682 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9111 0.7209 3.2440 7.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2508 -90.9954 -152.7729 1.4469 26.0804 -1.5567

JOB |

Energies

Energy Value Units
SCF Done: -1490.77015682 Eh
Zero-point correction 0.384599 Eh
Thermal correction to Energy 0.409176 Eh
Thermal correction to Enthalpy 0.410120 Eh
Thermal correction to Gibbs Free Energy 0.331682 Eh
Sum of electronic and zero-point Energies -1490.385558 Eh
Sum of electronic and thermal Energies -1490.360981 Eh
Sum of electronic and thermal Enthalpies -1490.360037 Eh
Sum of electronic and thermal Free Energies -1490.438474 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9111 0.7209 3.2440 7.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2510 -90.9955 -152.7729 1.4469 26.0804 -1.5567

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