GENERAL INFO

Title: Mn_31a_21_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199136
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18MnN5O3
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 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: -1528.79836961 Eh

Spin

S^2

S**2 before annihilation = 3.7963

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2432 15.3166 12.2763 20.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2986 -169.6610 -173.3709 6.0180 -9.1497 -2.6807

JOB |

Energies

Energy Value Units
SCF Done: -1528.79836961 Eh
Zero-point correction 0.384062 Eh
Thermal correction to Energy 0.410767 Eh
Thermal correction to Enthalpy 0.411711 Eh
Thermal correction to Gibbs Free Energy 0.325572 Eh
Sum of electronic and zero-point Energies -1528.414308 Eh
Sum of electronic and thermal Energies -1528.387603 Eh
Sum of electronic and thermal Enthalpies -1528.386659 Eh
Sum of electronic and thermal Free Energies -1528.472797 Eh

Spin

S^2

S**2 before annihilation = 3.7963

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2432 15.3166 12.2762 20.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2986 -169.6610 -173.3709 6.0180 -9.1497 -2.6807

Report data Creative Commons License
This HTML file Creative Commons License