GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Mn_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_/VAC LS Mn_pbp_1_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195537
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H18MnN6O4
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: -1811.41224713 Eh

Spin

S^2

S**2 before annihilation = 0.8329

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -18.6522 -0.4358 18.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6848 -161.0264 -282.3645 -0.0033 0.0581 2.6069

JOB |

Energies

Energy Value Units
SCF Done: -1811.41224713 Eh
Zero-point correction 0.414751 Eh
Thermal correction to Energy 0.445464 Eh
Thermal correction to Enthalpy 0.446408 Eh
Thermal correction to Gibbs Free Energy 0.349587 Eh
Sum of electronic and zero-point Energies -1810.997496 Eh
Sum of electronic and thermal Energies -1810.966783 Eh
Sum of electronic and thermal Enthalpies -1810.965839 Eh
Sum of electronic and thermal Free Energies -1811.062660 Eh

Spin

S^2

S**2 before annihilation = 0.8329

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -18.6522 -0.4358 18.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6848 -161.0264 -282.3645 -0.0033 0.0581 2.6069

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