GENERAL INFO

Title: //tpssh_molsimps Mn_oct_desorbed_3_//tpssh_molsimps/Mn_oct_desorbed_3_ VAC Mn_pbp_3_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197100
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17MnN5O4
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: 0 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: -1641.78445565 Eh

Spin

S^2

S**2 before annihilation = 8.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5574 6.6920 13.2458 15.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3097 -250.3704 -188.1137 -6.9304 4.4118 61.9853

JOB |

Energies

Energy Value Units
SCF Done: -1641.78445565 Eh
Zero-point correction 0.378025 Eh
Thermal correction to Energy 0.408259 Eh
Thermal correction to Enthalpy 0.409203 Eh
Thermal correction to Gibbs Free Energy 0.309066 Eh
Sum of electronic and zero-point Energies -1641.406431 Eh
Sum of electronic and thermal Energies -1641.376197 Eh
Sum of electronic and thermal Enthalpies -1641.375253 Eh
Sum of electronic and thermal Free Energies -1641.475389 Eh

Spin

S^2

S**2 before annihilation = 8.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5574 6.6920 13.2458 15.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3096 -250.3704 -188.1138 -6.9304 4.4119 61.9853

Report data Creative Commons License
This HTML file Creative Commons License