GENERAL INFO

Title: Cr_3a1_21_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199004
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18CrN5O3
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: -1511.21574602 Eh

Spin

S^2

S**2 before annihilation = 2.2457

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8728 16.6513 10.0393 20.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7281 -174.0977 -157.8467 -6.5517 -1.5901 5.0408

JOB |

Energies

Energy Value Units
SCF Done: -1511.21574602 Eh
Zero-point correction 0.382387 Eh
Thermal correction to Energy 0.409645 Eh
Thermal correction to Enthalpy 0.410589 Eh
Thermal correction to Gibbs Free Energy 0.323013 Eh
Sum of electronic and zero-point Energies -1510.833359 Eh
Sum of electronic and thermal Energies -1510.806101 Eh
Sum of electronic and thermal Enthalpies -1510.805157 Eh
Sum of electronic and thermal Free Energies -1510.892733 Eh

Spin

S^2

S**2 before annihilation = 2.2457

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8728 16.6513 10.0393 20.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7280 -174.0977 -157.8467 -6.5517 -1.5901 5.0408

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