GENERAL INFO

Title: Mn_32a_35_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199164
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H9MnN5O5
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 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: -1330.80477750 Eh

Spin

S^2

S**2 before annihilation = 2.6166

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8297 3.2884 1.2943 3.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2240 -108.2559 -188.3909 27.8652 14.7773 3.5470

JOB |

Energies

Energy Value Units
SCF Done: -1330.80477750 Eh
Zero-point correction 0.236203 Eh
Thermal correction to Energy 0.256702 Eh
Thermal correction to Enthalpy 0.257646 Eh
Thermal correction to Gibbs Free Energy 0.186485 Eh
Sum of electronic and zero-point Energies -1330.568574 Eh
Sum of electronic and thermal Energies -1330.548075 Eh
Sum of electronic and thermal Enthalpies -1330.547131 Eh
Sum of electronic and thermal Free Energies -1330.618292 Eh

Spin

S^2

S**2 before annihilation = 2.6166

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8297 3.2884 1.2943 3.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2240 -108.2559 -188.3909 27.8652 14.7773 3.5470

Report data Creative Commons License
This HTML file Creative Commons License