GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_/VAC LS Co_pbp_1_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195560
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H18CoN6O4
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: 0 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: -1852.53337537 Eh

Spin

S^2

S**2 before annihilation = 1.1113

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 17.4075 -1.7431 17.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1768 -151.3099 -297.8635 -0.0048 -0.0357 -9.3373

JOB |

Energies

Energy Value Units
SCF Done: -1852.53337537 Eh
Zero-point correction 0.414544 Eh
Thermal correction to Energy 0.445944 Eh
Thermal correction to Enthalpy 0.446888 Eh
Thermal correction to Gibbs Free Energy 0.349139 Eh
Sum of electronic and zero-point Energies -1852.118832 Eh
Sum of electronic and thermal Energies -1852.087431 Eh
Sum of electronic and thermal Enthalpies -1852.086487 Eh
Sum of electronic and thermal Free Energies -1852.184236 Eh

Spin

S^2

S**2 before annihilation = 1.1113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 17.4075 -1.7431 17.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1768 -151.3099 -297.8635 -0.0048 -0.0357 -9.3373

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