GENERAL INFO

Title: Mn_32a_31_oh4_HSb-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199177
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18MnN7O
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: 3 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: -1449.44764704 Eh

Spin

S^2

S**2 before annihilation = 3.8051

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8724 2.0778 -0.9970 6.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3546 -67.2796 -133.7432 -1.0496 -30.8593 -4.7063

JOB |

Energies

Energy Value Units
SCF Done: -1449.44764704 Eh
Zero-point correction 0.382745 Eh
Thermal correction to Energy 0.407194 Eh
Thermal correction to Enthalpy 0.408138 Eh
Thermal correction to Gibbs Free Energy 0.328607 Eh
Sum of electronic and zero-point Energies -1449.064902 Eh
Sum of electronic and thermal Energies -1449.040453 Eh
Sum of electronic and thermal Enthalpies -1449.039509 Eh
Sum of electronic and thermal Free Energies -1449.119040 Eh

Spin

S^2

S**2 before annihilation = 3.8051

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8724 2.0777 -0.9970 6.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3545 -67.2796 -133.7432 -1.0496 -30.8593 -4.7063

Report data Creative Commons License
This HTML file Creative Commons License