GENERAL INFO

Title: Cr_3a1_10_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199018
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H22CrN4O3
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: -1725.65611462 Eh

Spin

S^2

S**2 before annihilation = 1.4690

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3368 8.0660 9.5869 12.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3709 -151.5664 -194.4590 0.3889 0.6064 10.4601

JOB |

Energies

Energy Value Units
SCF Done: -1725.65611462 Eh
Zero-point correction 0.464119 Eh
Thermal correction to Energy 0.495240 Eh
Thermal correction to Enthalpy 0.496184 Eh
Thermal correction to Gibbs Free Energy 0.400223 Eh
Sum of electronic and zero-point Energies -1725.191996 Eh
Sum of electronic and thermal Energies -1725.160874 Eh
Sum of electronic and thermal Enthalpies -1725.159930 Eh
Sum of electronic and thermal Free Energies -1725.255891 Eh

Spin

S^2

S**2 before annihilation = 1.4689

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3368 8.0660 9.5869 12.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3709 -151.5664 -194.4590 0.3889 0.6064 10.4601

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