GENERAL INFO

Title: Mn-11-O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193528
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 20 H 20 Mn 1 N 5 O 2
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: 2 3

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: -1302.14291581 Eh

Spin

S^2

S**2 before annihilation = 2.6114

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3789 -5.6674 -4.3653 7.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3022 -70.1151 -170.7648 3.9831 3.9630 -21.4330

JOB |

Energies

Energy Value Units
SCF Done: -1302.14291581 Eh
Zero-point correction 0.382525 Eh
Thermal correction to Energy 0.405315 Eh
Thermal correction to Enthalpy 0.406259 Eh
Thermal correction to Gibbs Free Energy 0.331204 Eh
Sum of electronic and zero-point Energies -1301.760390 Eh
Sum of electronic and thermal Energies -1301.737601 Eh
Sum of electronic and thermal Enthalpies -1301.736657 Eh
Sum of electronic and thermal Free Energies -1301.811712 Eh

Spin

S^2

S**2 before annihilation = 2.6114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3789 -5.6674 -4.3653 7.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3023 -70.1151 -170.7648 3.9831 3.9630 -21.4330

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