GENERAL INFO

Title: Mn_31a_27_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199129
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H14MnN4O5
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 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: -1469.80932714 Eh

Spin

S^2

S**2 before annihilation = 3.7963

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8688 13.8683 -5.2328 16.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2093 -174.9701 -204.0005 1.5602 8.3311 -16.3467

JOB |

Energies

Energy Value Units
SCF Done: -1469.80932714 Eh
Zero-point correction 0.315583 Eh
Thermal correction to Energy 0.340567 Eh
Thermal correction to Enthalpy 0.341511 Eh
Thermal correction to Gibbs Free Energy 0.257693 Eh
Sum of electronic and zero-point Energies -1469.493744 Eh
Sum of electronic and thermal Energies -1469.468760 Eh
Sum of electronic and thermal Enthalpies -1469.467816 Eh
Sum of electronic and thermal Free Energies -1469.551634 Eh

Spin

S^2

S**2 before annihilation = 3.7963

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8688 13.8683 -5.2328 16.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2093 -174.9701 -204.0005 1.5602 8.3311 -16.3467

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