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 VAC//ht_paper_misc/mult_test_molsimps/Co_32a_31/VAC LS Co_32a_31_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195568
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17CoN7
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: -1414.95111153 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2579 0.0111 -2.9292 6.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9371 -92.7128 -135.1240 -0.0112 28.1485 0.0884

JOB |

Energies

Energy Value Units
SCF Done: -1414.95111153 Eh
Zero-point correction 0.368744 Eh
Thermal correction to Energy 0.392307 Eh
Thermal correction to Enthalpy 0.393251 Eh
Thermal correction to Gibbs Free Energy 0.314035 Eh
Sum of electronic and zero-point Energies -1414.582368 Eh
Sum of electronic and thermal Energies -1414.558805 Eh
Sum of electronic and thermal Enthalpies -1414.557861 Eh
Sum of electronic and thermal Free Energies -1414.637076 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2579 0.0111 -2.9292 6.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9370 -92.7128 -135.1240 -0.0112 28.1485 0.0884

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