GENERAL INFO

Title: Cr_32a_33_O6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199030
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H14CrN6O4
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 1

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: -1562.36292963 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4936 19.3030 0.1727 21.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0297 -130.1113 -152.9179 -23.8874 -26.9054 6.3607

JOB |

Energies

Energy Value Units
SCF Done: -1562.36292963 Eh
Zero-point correction 0.338008 Eh
Thermal correction to Energy 0.363228 Eh
Thermal correction to Enthalpy 0.364172 Eh
Thermal correction to Gibbs Free Energy 0.283818 Eh
Sum of electronic and zero-point Energies -1562.024922 Eh
Sum of electronic and thermal Energies -1561.999702 Eh
Sum of electronic and thermal Enthalpies -1561.998757 Eh
Sum of electronic and thermal Free Energies -1562.079111 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4936 19.3030 0.1727 21.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0298 -130.1115 -152.9179 -23.8874 -26.9054 6.3607

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