GENERAL INFO

Title: Mn_oct_desorbed_5_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199149
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H19MnN4O5
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: 1 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: -1701.37940797 Eh

Spin

S^2

S**2 before annihilation = 3.8226

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2132 -9.6570 19.9836 22.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5358 -232.1403 -169.5138 12.0643 -8.5881 -3.5828

JOB |

Energies

Energy Value Units
SCF Done: -1701.37940797 Eh
Zero-point correction 0.409086 Eh
Thermal correction to Energy 0.438716 Eh
Thermal correction to Enthalpy 0.439660 Eh
Thermal correction to Gibbs Free Energy 0.346624 Eh
Sum of electronic and zero-point Energies -1700.970322 Eh
Sum of electronic and thermal Energies -1700.940692 Eh
Sum of electronic and thermal Enthalpies -1700.939748 Eh
Sum of electronic and thermal Free Energies -1701.032784 Eh

Spin

S^2

S**2 before annihilation = 3.8226

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2132 -9.6570 19.9836 22.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5358 -232.1403 -169.5139 12.0643 -8.5881 -3.5828

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