GENERAL INFO

Title: Mn_3a1_1_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199120
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H24MnN7O
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 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: -1758.10508995 Eh

Spin

S^2

S**2 before annihilation = 6.0549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4412 6.2430 9.9136 11.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9300 -107.8641 -180.4614 -0.8055 -1.1185 5.1073

JOB |

Energies

Energy Value Units
SCF Done: -1758.10508995 Eh
Zero-point correction 0.493791 Eh
Thermal correction to Energy 0.527074 Eh
Thermal correction to Enthalpy 0.528018 Eh
Thermal correction to Gibbs Free Energy 0.425152 Eh
Sum of electronic and zero-point Energies -1757.611299 Eh
Sum of electronic and thermal Energies -1757.578016 Eh
Sum of electronic and thermal Enthalpies -1757.577072 Eh
Sum of electronic and thermal Free Energies -1757.679938 Eh

Spin

S^2

S**2 before annihilation = 6.0549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4412 6.2430 9.9136 11.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9300 -107.8640 -180.4613 -0.8055 -1.1185 5.1073

Report data Creative Commons License
This HTML file Creative Commons License