GENERAL INFO

Title: Cr_3a1_25_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198995
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H15CrN5O5
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: -1621.90379696 Eh

Spin

S^2

S**2 before annihilation = 2.0723

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3859 7.3240 4.9209 8.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5160 -184.9969 -224.7515 1.2334 1.8968 22.4965

JOB |

Energies

Energy Value Units
SCF Done: -1621.90379696 Eh
Zero-point correction 0.349716 Eh
Thermal correction to Energy 0.377327 Eh
Thermal correction to Enthalpy 0.378271 Eh
Thermal correction to Gibbs Free Energy 0.288653 Eh
Sum of electronic and zero-point Energies -1621.554081 Eh
Sum of electronic and thermal Energies -1621.526470 Eh
Sum of electronic and thermal Enthalpies -1621.525526 Eh
Sum of electronic and thermal Free Energies -1621.615144 Eh

Spin

S^2

S**2 before annihilation = 2.0723

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3859 7.3240 4.9209 8.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5159 -184.9969 -224.7515 1.2334 1.8968 22.4965

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