GENERAL INFO

Title: Cr_32a_33_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199031
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H14CrN6O4
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: -1562.79025311 Eh

Spin

S^2

S**2 before annihilation = 2.0732

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9923 9.4773 10.2258 15.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1071 -207.5069 -181.1721 7.1984 -25.8107 -18.5278

JOB |

Energies

Energy Value Units
SCF Done: -1562.79025311 Eh
Zero-point correction 0.336188 Eh
Thermal correction to Energy 0.361998 Eh
Thermal correction to Enthalpy 0.362943 Eh
Thermal correction to Gibbs Free Energy 0.278918 Eh
Sum of electronic and zero-point Energies -1562.454065 Eh
Sum of electronic and thermal Energies -1562.428255 Eh
Sum of electronic and thermal Enthalpies -1562.427311 Eh
Sum of electronic and thermal Free Energies -1562.511335 Eh

Spin

S^2

S**2 before annihilation = 2.0732

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9923 9.4773 10.2258 15.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1071 -207.5069 -181.1721 7.1984 -25.8107 -18.5278

Report data Creative Commons License
This HTML file Creative Commons License