GENERAL INFO

Title: Mn_3a1_4_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199106
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H26MnN5O
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: 2 5

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: -1726.09059766 Eh

Spin

S^2

S**2 before annihilation = 6.0593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7852 4.1895 5.8744 7.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6487 -118.4771 -173.6670 0.9039 4.1856 3.4976

JOB |

Energies

Energy Value Units
SCF Done: -1726.09059766 Eh
Zero-point correction 0.518855 Eh
Thermal correction to Energy 0.552118 Eh
Thermal correction to Enthalpy 0.553062 Eh
Thermal correction to Gibbs Free Energy 0.450581 Eh
Sum of electronic and zero-point Energies -1725.571743 Eh
Sum of electronic and thermal Energies -1725.538480 Eh
Sum of electronic and thermal Enthalpies -1725.537536 Eh
Sum of electronic and thermal Free Energies -1725.640017 Eh

Spin

S^2

S**2 before annihilation = 6.0593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7852 4.1895 5.8744 7.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6487 -118.4772 -173.6670 0.9039 4.1856 3.4976

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