GENERAL INFO

Title: //tpssh_molsimps Mn_31a_8_//tpssh_molsimps/Mn_31a_8_ OH//tpssh_molsimps/Mn_31a_8_/OH HS Mn_31a_8_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197155
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H22MnN5O3
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 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: -1760.06397147 Eh

Spin

S^2

S**2 before annihilation = 6.0655

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1561 0.4104 13.1349 15.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1408 -196.9672 -237.3540 -13.0834 4.7658 5.7626

JOB |

Energies

Energy Value Units
SCF Done: -1760.06397147 Eh
Zero-point correction 0.459579 Eh
Thermal correction to Energy 0.492305 Eh
Thermal correction to Enthalpy 0.493249 Eh
Thermal correction to Gibbs Free Energy 0.390647 Eh
Sum of electronic and zero-point Energies -1759.604392 Eh
Sum of electronic and thermal Energies -1759.571666 Eh
Sum of electronic and thermal Enthalpies -1759.570722 Eh
Sum of electronic and thermal Free Energies -1759.673325 Eh

Spin

S^2

S**2 before annihilation = 6.0655

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1561 0.4104 13.1349 15.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1408 -196.9672 -237.3540 -13.0834 4.7658 5.7626

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