GENERAL INFO

Title: Cr_31a_24_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199064
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H17CrN4O3
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: -1341.55176184 Eh

Spin

S^2

S**2 before annihilation = 2.1234

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1542 13.2214 9.6565 16.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5647 -154.2409 -155.6836 -3.7004 -0.9286 -2.3599

JOB |

Energies

Energy Value Units
SCF Done: -1341.55176184 Eh
Zero-point correction 0.349023 Eh
Thermal correction to Energy 0.373608 Eh
Thermal correction to Enthalpy 0.374552 Eh
Thermal correction to Gibbs Free Energy 0.292816 Eh
Sum of electronic and zero-point Energies -1341.202739 Eh
Sum of electronic and thermal Energies -1341.178154 Eh
Sum of electronic and thermal Enthalpies -1341.177210 Eh
Sum of electronic and thermal Free Energies -1341.258946 Eh

Spin

S^2

S**2 before annihilation = 2.1234

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1542 13.2214 9.6565 16.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5647 -154.2410 -155.6836 -3.7004 -0.9286 -2.3599

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