GENERAL INFO

Title: Mn_oct_desorbed_2_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199102
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H20MnN5O5
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: -1871.24533964 Eh

Spin

S^2

S**2 before annihilation = 6.0658

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4494 8.4985 18.0850 20.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2296 -237.3628 -244.5930 16.1298 -11.5976 67.3155

JOB |

Energies

Energy Value Units
SCF Done: -1871.24533964 Eh
Zero-point correction 0.440791 Eh
Thermal correction to Energy 0.474168 Eh
Thermal correction to Enthalpy 0.475112 Eh
Thermal correction to Gibbs Free Energy 0.371849 Eh
Sum of electronic and zero-point Energies -1870.804549 Eh
Sum of electronic and thermal Energies -1870.771172 Eh
Sum of electronic and thermal Enthalpies -1870.770228 Eh
Sum of electronic and thermal Free Energies -1870.873490 Eh

Spin

S^2

S**2 before annihilation = 6.0658

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4494 8.4985 18.0850 20.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2297 -237.3628 -244.5930 16.1298 -11.5976 67.3155

Report data Creative Commons License
This HTML file Creative Commons License