GENERAL INFO

Title: Cr_31a_28_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199060
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17CrN3O5
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 3

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: -1589.88297572 Eh

Spin

S^2

S**2 before annihilation = 2.1079

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0738 12.9526 0.5523 13.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7562 -184.4971 -240.8597 -1.3449 -3.1702 -0.1411

JOB |

Energies

Energy Value Units
SCF Done: -1589.88297572 Eh
Zero-point correction 0.373883 Eh
Thermal correction to Energy 0.402069 Eh
Thermal correction to Enthalpy 0.403013 Eh
Thermal correction to Gibbs Free Energy 0.311593 Eh
Sum of electronic and zero-point Energies -1589.509093 Eh
Sum of electronic and thermal Energies -1589.480906 Eh
Sum of electronic and thermal Enthalpies -1589.479962 Eh
Sum of electronic and thermal Free Energies -1589.571382 Eh

Spin

S^2

S**2 before annihilation = 2.1079

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0738 12.9526 0.5523 13.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7562 -184.4971 -240.8597 -1.3449 -3.1702 -0.1411

Report data Creative Commons License
This HTML file Creative Commons License