GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Mn_31a_29//ht_paper_misc/mult_test_molsimps/Mn_31a_29 VAC//ht_paper_misc/mult_test_molsimps/Mn_31a_29/VAC HS Mn_31a_29_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195510
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H15MnN3O4
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 6

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: -1378.64757413 Eh

Spin

S^2

S**2 before annihilation = 8.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8339 9.1372 -1.1123 13.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6497 -133.8120 -250.0019 -16.8191 0.3831 -7.2246

JOB |

Energies

Energy Value Units
SCF Done: -1378.64757413 Eh
Zero-point correction 0.322063 Eh
Thermal correction to Energy 0.347631 Eh
Thermal correction to Enthalpy 0.348575 Eh
Thermal correction to Gibbs Free Energy 0.259655 Eh
Sum of electronic and zero-point Energies -1378.325511 Eh
Sum of electronic and thermal Energies -1378.299943 Eh
Sum of electronic and thermal Enthalpies -1378.298999 Eh
Sum of electronic and thermal Free Energies -1378.387919 Eh

Spin

S^2

S**2 before annihilation = 8.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8339 9.1372 -1.1123 13.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6496 -133.8120 -250.0020 -16.8191 0.3831 -7.2246

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