GENERAL INFO

Title: //tpssh_molsimps Cr_31a_8_//tpssh_molsimps/Cr_31a_8_ oxo5 Cr_31a_8_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197206
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CrN5O3
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: 1 2

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: -1741.67439283 Eh

Spin

S^2

S**2 before annihilation = 1.8136

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4323 3.5691 12.5652 13.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6250 -163.8509 -219.1395 -13.3807 -3.5822 -10.3209

JOB |

Energies

Energy Value Units
SCF Done: -1741.67439283 Eh
Zero-point correction 0.451782 Eh
Thermal correction to Energy 0.482244 Eh
Thermal correction to Enthalpy 0.483188 Eh
Thermal correction to Gibbs Free Energy 0.388772 Eh
Sum of electronic and zero-point Energies -1741.222611 Eh
Sum of electronic and thermal Energies -1741.192149 Eh
Sum of electronic and thermal Enthalpies -1741.191204 Eh
Sum of electronic and thermal Free Energies -1741.285621 Eh

Spin

S^2

S**2 before annihilation = 1.8136

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4323 3.5691 12.5652 13.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6250 -163.8509 -219.1395 -13.3807 -3.5822 -10.3209

Report data Creative Commons License
This HTML file Creative Commons License