GENERAL INFO

Title: //tpssh_molsimps Mn_32a_32//tpssh_molsimps/Mn_32a_32 VAC//tpssh_molsimps/Mn_32a_32/VAC HS Mn_32a_32_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197036
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H14MnN6O2
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 6

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: -1391.81355549 Eh

Spin

S^2

S**2 before annihilation = 8.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4058 -7.5979 1.9579 8.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9375 -216.8307 -132.2322 0.7762 -12.2066 3.9671

JOB |

Energies

Energy Value Units
SCF Done: -1391.81355549 Eh
Zero-point correction 0.319926 Eh
Thermal correction to Energy 0.344027 Eh
Thermal correction to Enthalpy 0.344971 Eh
Thermal correction to Gibbs Free Energy 0.262212 Eh
Sum of electronic and zero-point Energies -1391.493629 Eh
Sum of electronic and thermal Energies -1391.469528 Eh
Sum of electronic and thermal Enthalpies -1391.468584 Eh
Sum of electronic and thermal Free Energies -1391.551344 Eh

Spin

S^2

S**2 before annihilation = 8.7556

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4058 -7.5979 1.9579 8.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9375 -216.8307 -132.2323 0.7762 -12.2066 3.9671

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