GENERAL INFO

Title: Cr_32a_32_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199036
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H14CrN6O3
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: 0 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: -1449.40082654 Eh

Spin

S^2

S**2 before annihilation = 2.0760

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0919 4.2654 9.7323 11.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4265 -175.7511 -175.3959 -5.7152 26.2191 -14.4383

JOB |

Energies

Energy Value Units
SCF Done: -1449.40082654 Eh
Zero-point correction 0.325355 Eh
Thermal correction to Energy 0.349608 Eh
Thermal correction to Enthalpy 0.350552 Eh
Thermal correction to Gibbs Free Energy 0.270041 Eh
Sum of electronic and zero-point Energies -1449.075471 Eh
Sum of electronic and thermal Energies -1449.051218 Eh
Sum of electronic and thermal Enthalpies -1449.050274 Eh
Sum of electronic and thermal Free Energies -1449.130785 Eh

Spin

S^2

S**2 before annihilation = 2.0760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0919 4.2653 9.7323 11.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4265 -175.7511 -175.3959 -5.7152 26.2191 -14.4383

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