GENERAL INFO

Title: Mn_32a_34_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199170
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C19H13MnN6O3
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: -1390.01947910 Eh

Spin

S^2

S**2 before annihilation = 3.7915

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3308 14.4066 10.1078 17.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4713 -154.8487 -148.8732 5.6096 33.0625 -13.1688

JOB |

Energies

Energy Value Units
SCF Done: -1390.01947910 Eh
Zero-point correction 0.304266 Eh
Thermal correction to Energy 0.326825 Eh
Thermal correction to Enthalpy 0.327770 Eh
Thermal correction to Gibbs Free Energy 0.251318 Eh
Sum of electronic and zero-point Energies -1389.715213 Eh
Sum of electronic and thermal Energies -1389.692654 Eh
Sum of electronic and thermal Enthalpies -1389.691709 Eh
Sum of electronic and thermal Free Energies -1389.768161 Eh

Spin

S^2

S**2 before annihilation = 3.7915

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3308 14.4066 10.1078 17.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4713 -154.8487 -148.8732 5.6096 33.0625 -13.1688

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