GENERAL INFO

Title: //tpssh_molsimps Mn_31a_1_//tpssh_molsimps/Mn_31a_1_ OH//tpssh_molsimps/Mn_31a_1_/OH HS Mn_31a_1_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197035
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: -1758.10539645 Eh

Spin

S^2

S**2 before annihilation = 6.0613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9798 -4.8331 -7.1391 8.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6805 -150.6304 -153.5988 -16.1509 -17.4234 -14.1490

JOB |

Energies

Energy Value Units
SCF Done: -1758.10539645 Eh
Zero-point correction 0.494378 Eh
Thermal correction to Energy 0.527106 Eh
Thermal correction to Enthalpy 0.528050 Eh
Thermal correction to Gibbs Free Energy 0.426696 Eh
Sum of electronic and zero-point Energies -1757.611018 Eh
Sum of electronic and thermal Energies -1757.578290 Eh
Sum of electronic and thermal Enthalpies -1757.577346 Eh
Sum of electronic and thermal Free Energies -1757.678700 Eh

Spin

S^2

S**2 before annihilation = 6.0613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9798 -4.8331 -7.1391 8.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6805 -150.6303 -153.5987 -16.1509 -17.4234 -14.1490

Report data Creative Commons License
This HTML file Creative Commons License