GENERAL INFO

Title: //tpssh_molsimps Mn_32a_31//tpssh_molsimps/Mn_32a_31 VAC//tpssh_molsimps/Mn_32a_31/VAC HS Mn_32a_31_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197044
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17MnN7
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 6

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: -1373.85196951 Eh

Spin

S^2

S**2 before annihilation = 8.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3140 -0.1431 -0.7501 6.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0109 -94.5698 -137.8349 -3.9078 7.3655 9.9417

JOB |

Energies

Energy Value Units
SCF Done: -1373.85196951 Eh
Zero-point correction 0.366088 Eh
Thermal correction to Energy 0.390853 Eh
Thermal correction to Enthalpy 0.391797 Eh
Thermal correction to Gibbs Free Energy 0.307701 Eh
Sum of electronic and zero-point Energies -1373.485881 Eh
Sum of electronic and thermal Energies -1373.461117 Eh
Sum of electronic and thermal Enthalpies -1373.460172 Eh
Sum of electronic and thermal Free Energies -1373.544268 Eh

Spin

S^2

S**2 before annihilation = 8.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3140 -0.1431 -0.7501 6.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0109 -94.5698 -137.8348 -3.9078 7.3655 9.9417

Report data Creative Commons License
This HTML file Creative Commons License