GENERAL INFO

Title: Mn_31a_1_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199140
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23MnN7O
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 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: -1757.45715890 Eh

Spin

S^2

S**2 before annihilation = 3.7945

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8877 -4.9976 -6.7765 9.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6089 -144.2171 -156.8597 -21.6287 -23.7439 -28.1923

JOB |

Energies

Energy Value Units
SCF Done: -1757.45715890 Eh
Zero-point correction 0.485776 Eh
Thermal correction to Energy 0.517167 Eh
Thermal correction to Enthalpy 0.518111 Eh
Thermal correction to Gibbs Free Energy 0.421263 Eh
Sum of electronic and zero-point Energies -1756.971382 Eh
Sum of electronic and thermal Energies -1756.939992 Eh
Sum of electronic and thermal Enthalpies -1756.939048 Eh
Sum of electronic and thermal Free Energies -1757.035896 Eh

Spin

S^2

S**2 before annihilation = 3.7945

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8877 -4.9976 -6.7765 9.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6089 -144.2171 -156.8598 -21.6288 -23.7439 -28.1923

Report data Creative Commons License
This HTML file Creative Commons License