GENERAL INFO

Title: Mn_31a_29_oxo_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199127
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H15MnN3O5
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 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: -1453.80226509 Eh

Spin

S^2

S**2 before annihilation = 3.7932

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2058 12.1641 -4.4258 13.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9852 -160.5081 -218.8611 -2.9574 5.4028 -5.8499

JOB |

Energies

Energy Value Units
SCF Done: -1453.80226509 Eh
Zero-point correction 0.328107 Eh
Thermal correction to Energy 0.353142 Eh
Thermal correction to Enthalpy 0.354086 Eh
Thermal correction to Gibbs Free Energy 0.270293 Eh
Sum of electronic and zero-point Energies -1453.474158 Eh
Sum of electronic and thermal Energies -1453.449123 Eh
Sum of electronic and thermal Enthalpies -1453.448179 Eh
Sum of electronic and thermal Free Energies -1453.531972 Eh

Spin

S^2

S**2 before annihilation = 3.7932

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2058 12.1641 -4.4258 13.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9852 -160.5081 -218.8611 -2.9574 5.4028 -5.8499

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