GENERAL INFO

Title: Mn_31a_17_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199143
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21MnN4O4
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: -1703.77678715 Eh

Spin

S^2

S**2 before annihilation = 6.0560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5951 10.4890 10.9003 15.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4564 -243.9645 -201.5883 -14.7985 7.2489 2.1478

JOB |

Energies

Energy Value Units
SCF Done: -1703.77678715 Eh
Zero-point correction 0.436399 Eh
Thermal correction to Energy 0.468109 Eh
Thermal correction to Enthalpy 0.469053 Eh
Thermal correction to Gibbs Free Energy 0.369502 Eh
Sum of electronic and zero-point Energies -1703.340388 Eh
Sum of electronic and thermal Energies -1703.308678 Eh
Sum of electronic and thermal Enthalpies -1703.307734 Eh
Sum of electronic and thermal Free Energies -1703.407285 Eh

Spin

S^2

S**2 before annihilation = 6.0560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5951 10.4890 10.9003 15.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4565 -243.9645 -201.5883 -14.7985 7.2489 2.1478

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