GENERAL INFO

Title: //tpssh_molsimps Cr_31a_13//tpssh_molsimps/Cr_31a_13 OOH//tpssh_molsimps/Cr_31a_13/OOH HS Cr_31a_13_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197118
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CrN6O5
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: -1947.03104118 Eh

Spin

S^2

S**2 before annihilation = 3.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9707 -12.4148 19.7199 23.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9283 -220.0358 -261.9671 10.2286 6.6293 8.5655

JOB |

Energies

Energy Value Units
SCF Done: -1947.03104118 Eh
Zero-point correction 0.463555 Eh
Thermal correction to Energy 0.497965 Eh
Thermal correction to Enthalpy 0.498909 Eh
Thermal correction to Gibbs Free Energy 0.394396 Eh
Sum of electronic and zero-point Energies -1946.567486 Eh
Sum of electronic and thermal Energies -1946.533076 Eh
Sum of electronic and thermal Enthalpies -1946.532132 Eh
Sum of electronic and thermal Free Energies -1946.636645 Eh

Spin

S^2

S**2 before annihilation = 3.7767

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9707 -12.4148 19.7199 23.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9283 -220.0358 -261.9671 10.2286 6.6294 8.5655

Report data Creative Commons License
This HTML file Creative Commons License