GENERAL INFO

Title: Cr_31a_3_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199055
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H22CrN6O
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: 2 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: -1570.20613348 Eh

Spin

S^2

S**2 before annihilation = 2.1663

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4237 -1.4120 4.2834 5.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5889 -102.7351 -182.6236 7.1300 8.9657 5.9900

JOB |

Energies

Energy Value Units
SCF Done: -1570.20613348 Eh
Zero-point correction 0.450820 Eh
Thermal correction to Energy 0.480076 Eh
Thermal correction to Enthalpy 0.481020 Eh
Thermal correction to Gibbs Free Energy 0.388576 Eh
Sum of electronic and zero-point Energies -1569.755314 Eh
Sum of electronic and thermal Energies -1569.726057 Eh
Sum of electronic and thermal Enthalpies -1569.725113 Eh
Sum of electronic and thermal Free Energies -1569.817558 Eh

Spin

S^2

S**2 before annihilation = 2.1663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4237 -1.4120 4.2834 5.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5889 -102.7351 -182.6236 7.1300 8.9657 5.9900

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