GENERAL INFO

Title: //tpssh_molsimps Mn_oct_desorbed_3_//tpssh_molsimps/Mn_oct_desorbed_3_ OH//tpssh_molsimps/Mn_oct_desorbed_3_/OH HS Mn_oct_desorbed_3_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197101
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18MnN5O5
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 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: -1717.58743756 Eh

Spin

S^2

S**2 before annihilation = 6.0621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6090 -2.2362 19.7830 20.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6028 -273.6038 -187.4923 -29.1752 14.1651 7.5087

JOB |

Energies

Energy Value Units
SCF Done: -1717.58743756 Eh
Zero-point correction 0.394270 Eh
Thermal correction to Energy 0.424989 Eh
Thermal correction to Enthalpy 0.425933 Eh
Thermal correction to Gibbs Free Energy 0.328219 Eh
Sum of electronic and zero-point Energies -1717.193168 Eh
Sum of electronic and thermal Energies -1717.162448 Eh
Sum of electronic and thermal Enthalpies -1717.161504 Eh
Sum of electronic and thermal Free Energies -1717.259219 Eh

Spin

S^2

S**2 before annihilation = 6.0621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6090 -2.2362 19.7830 20.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6030 -273.6038 -187.4924 -29.1751 14.1650 7.5087

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