GENERAL INFO

Title: Cr_oct_desorbed_4_oh4_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198955
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CrN4O5
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: -1837.44863403 Eh

Spin

S^2

S**2 before annihilation = 2.0981

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3032 6.5952 17.3771 18.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1420 -172.6210 -240.0478 4.5732 -2.5898 61.5615

JOB |

Energies

Energy Value Units
SCF Done: -1837.44863403 Eh
Zero-point correction 0.455195 Eh
Thermal correction to Energy 0.487669 Eh
Thermal correction to Enthalpy 0.488613 Eh
Thermal correction to Gibbs Free Energy 0.389005 Eh
Sum of electronic and zero-point Energies -1836.993439 Eh
Sum of electronic and thermal Energies -1836.960965 Eh
Sum of electronic and thermal Enthalpies -1836.960021 Eh
Sum of electronic and thermal Free Energies -1837.059629 Eh

Spin

S^2

S**2 before annihilation = 2.0981

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3032 6.5952 17.3771 18.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1420 -172.6210 -240.0478 4.5732 -2.5898 61.5615

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