GENERAL INFO

Title: Cr_31a_17_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199083
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20CrN4O4
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: -1685.37902900 Eh

Spin

S^2

S**2 before annihilation = 0.8141

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2382 11.0629 6.9095 14.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5091 -195.4957 -196.0177 -3.9929 2.0825 -12.6849

JOB |

Energies

Energy Value Units
SCF Done: -1685.37902900 Eh
Zero-point correction 0.429383 Eh
Thermal correction to Energy 0.459081 Eh
Thermal correction to Enthalpy 0.460026 Eh
Thermal correction to Gibbs Free Energy 0.366955 Eh
Sum of electronic and zero-point Energies -1684.949646 Eh
Sum of electronic and thermal Energies -1684.919948 Eh
Sum of electronic and thermal Enthalpies -1684.919003 Eh
Sum of electronic and thermal Free Energies -1685.012074 Eh

Spin

S^2

S**2 before annihilation = 0.8141

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2382 11.0629 6.9095 14.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5092 -195.4958 -196.0178 -3.9929 2.0825 -12.6849

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