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 HS Co_3a1_1_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195565
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 4

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: -1723.39464446 Eh

Spin

S^2

S**2 before annihilation = 3.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1855 7.1499 1.5574 7.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9831 -131.7258 -147.4508 0.1860 3.1118 -0.9228

JOB |

Energies

Energy Value Units
SCF Done: -1723.39464446 Eh
Zero-point correction 0.479750 Eh
Thermal correction to Energy 0.511308 Eh
Thermal correction to Enthalpy 0.512252 Eh
Thermal correction to Gibbs Free Energy 0.409933 Eh
Sum of electronic and zero-point Energies -1722.914895 Eh
Sum of electronic and thermal Energies -1722.883336 Eh
Sum of electronic and thermal Enthalpies -1722.882392 Eh
Sum of electronic and thermal Free Energies -1722.984712 Eh

Spin

S^2

S**2 before annihilation = 3.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1855 7.1499 1.5574 7.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9831 -131.7257 -147.4508 0.1860 3.1118 -0.9228

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