GENERAL INFO

Title: Mn_32a_31_oh4_HSb-f_9e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199181
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: -1449.44764742 Eh

Spin

S^2

S**2 before annihilation = 3.8051

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8735 -2.0781 -0.9964 6.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3556 -67.2815 -133.7447 -1.0510 30.8539 4.7017

JOB |

Energies

Energy Value Units
SCF Done: -1449.44764742 Eh
Zero-point correction 0.382743 Eh
Thermal correction to Energy 0.407192 Eh
Thermal correction to Enthalpy 0.408136 Eh
Thermal correction to Gibbs Free Energy 0.328596 Eh
Sum of electronic and zero-point Energies -1449.064905 Eh
Sum of electronic and thermal Energies -1449.040455 Eh
Sum of electronic and thermal Enthalpies -1449.039511 Eh
Sum of electronic and thermal Free Energies -1449.119052 Eh

Spin

S^2

S**2 before annihilation = 3.8051

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8735 -2.0781 -0.9963 6.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3555 -67.2813 -133.7447 -1.0510 30.8539 4.7017

Report data Creative Commons License
This HTML file Creative Commons License