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 LS Mn_31a_29_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195509
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 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: -1378.58186847 Eh

Spin

S^2

S**2 before annihilation = 1.3832

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2237 6.2385 -4.1210 10.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9219 -157.1336 -210.8330 -2.9920 12.5230 -30.8110

JOB |

Energies

Energy Value Units
SCF Done: -1378.58186847 Eh
Zero-point correction 0.323675 Eh
Thermal correction to Energy 0.348040 Eh
Thermal correction to Enthalpy 0.348984 Eh
Thermal correction to Gibbs Free Energy 0.265377 Eh
Sum of electronic and zero-point Energies -1378.258193 Eh
Sum of electronic and thermal Energies -1378.233829 Eh
Sum of electronic and thermal Enthalpies -1378.232885 Eh
Sum of electronic and thermal Free Energies -1378.316491 Eh

Spin

S^2

S**2 before annihilation = 1.3832

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2237 6.2385 -4.1210 10.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9219 -157.1336 -210.8330 -2.9920 12.5229 -30.8110

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