GENERAL INFO

Title: //tpssh_molsimps Mn_3a1_5_//tpssh_molsimps/Mn_3a1_5_ VAC//tpssh_molsimps/Mn_3a1_5_/VAC HS//tpssh_molsimps/Mn_3a1_5_/VAC/HS back Mn_3a1_5_VAC_HS-b_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197133
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H23MnN5
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: -1496.62467038 Eh

Spin

S^2

S**2 before annihilation = 8.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7038 0.0128 -0.7079 4.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6209 -114.4809 -159.5975 3.4282 11.8800 -2.9155

JOB |

Energies

Energy Value Units
SCF Done: -1496.62467038 Eh
Zero-point correction 0.457906 Eh
Thermal correction to Energy 0.487299 Eh
Thermal correction to Enthalpy 0.488244 Eh
Thermal correction to Gibbs Free Energy 0.391393 Eh
Sum of electronic and zero-point Energies -1496.166764 Eh
Sum of electronic and thermal Energies -1496.137371 Eh
Sum of electronic and thermal Enthalpies -1496.136427 Eh
Sum of electronic and thermal Free Energies -1496.233278 Eh

Spin

S^2

S**2 before annihilation = 8.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7038 0.0128 -0.7079 4.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6209 -114.4808 -159.5975 3.4282 11.8801 -2.9155

Report data Creative Commons License
This HTML file Creative Commons License