GENERAL INFO

Title: Mn_3a1_22_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199116
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H22MnN4O3
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 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: -1667.10316523 Eh

Spin

S^2

S**2 before annihilation = 6.0612

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5016 16.7172 -6.9124 18.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2487 -149.0719 -207.6205 -1.2942 -4.9521 22.9137

JOB |

Energies

Energy Value Units
SCF Done: -1667.10316523 Eh
Zero-point correction 0.451111 Eh
Thermal correction to Energy 0.482523 Eh
Thermal correction to Enthalpy 0.483467 Eh
Thermal correction to Gibbs Free Energy 0.383899 Eh
Sum of electronic and zero-point Energies -1666.652054 Eh
Sum of electronic and thermal Energies -1666.620643 Eh
Sum of electronic and thermal Enthalpies -1666.619698 Eh
Sum of electronic and thermal Free Energies -1666.719266 Eh

Spin

S^2

S**2 before annihilation = 6.0612

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5017 16.7172 -6.9124 18.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2486 -149.0718 -207.6205 -1.2942 -4.9521 22.9137

Report data Creative Commons License
This HTML file Creative Commons License