GENERAL INFO

Title: Cr_3a1_20_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199006
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20CrN5O3
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 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: -1664.68406570 Eh

Spin

S^2

S**2 before annihilation = 0.8166

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5456 16.8573 -1.4337 17.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2980 -126.4199 -178.6064 -1.4596 -0.0799 16.5828

JOB |

Energies

Energy Value Units
SCF Done: -1664.68406570 Eh
Zero-point correction 0.431231 Eh
Thermal correction to Energy 0.460565 Eh
Thermal correction to Enthalpy 0.461509 Eh
Thermal correction to Gibbs Free Energy 0.369265 Eh
Sum of electronic and zero-point Energies -1664.252834 Eh
Sum of electronic and thermal Energies -1664.223501 Eh
Sum of electronic and thermal Enthalpies -1664.222557 Eh
Sum of electronic and thermal Free Energies -1664.314800 Eh

Spin

S^2

S**2 before annihilation = 0.8166

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5456 16.8573 -1.4337 17.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2980 -126.4199 -178.6063 -1.4596 -0.0799 16.5828

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