GENERAL INFO

Title: Cr_3a1_22_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199002
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H21CrN4O3
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 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: -1648.87957011 Eh

Spin

S^2

S**2 before annihilation = 2.0823

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2081 16.3464 -2.6374 16.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0116 -139.4135 -205.8401 0.5965 -0.7801 15.7371

JOB |

Energies

Energy Value Units
SCF Done: -1648.87957011 Eh
Zero-point correction 0.442739 Eh
Thermal correction to Energy 0.472463 Eh
Thermal correction to Enthalpy 0.473407 Eh
Thermal correction to Gibbs Free Energy 0.379488 Eh
Sum of electronic and zero-point Energies -1648.436831 Eh
Sum of electronic and thermal Energies -1648.407108 Eh
Sum of electronic and thermal Enthalpies -1648.406163 Eh
Sum of electronic and thermal Free Energies -1648.500083 Eh

Spin

S^2

S**2 before annihilation = 2.0823

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2081 16.3464 -2.6374 16.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0117 -139.4134 -205.8401 0.5965 -0.7801 15.7371

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