GENERAL INFO

Title: Mn_31a_26_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199187
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H16MnN4O5
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 4

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: -1623.47007677 Eh

Spin

S^2

S**2 before annihilation = 3.7964

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3677 17.2276 1.2131 17.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2600 -190.1455 -234.2327 10.5967 2.9687 -0.5672

JOB |

Energies

Energy Value Units
SCF Done: -1623.47007677 Eh
Zero-point correction 0.362303 Eh
Thermal correction to Energy 0.389944 Eh
Thermal correction to Enthalpy 0.390888 Eh
Thermal correction to Gibbs Free Energy 0.301109 Eh
Sum of electronic and zero-point Energies -1623.107774 Eh
Sum of electronic and thermal Energies -1623.080133 Eh
Sum of electronic and thermal Enthalpies -1623.079189 Eh
Sum of electronic and thermal Free Energies -1623.168967 Eh

Spin

S^2

S**2 before annihilation = 3.7964

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3677 17.2276 1.2131 17.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2600 -190.1455 -234.2327 10.5967 2.9687 -0.5672

Report data Creative Commons License
This HTML file Creative Commons License