GENERAL INFO

Title: Cr_3a1_25_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198993
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H16CrN5O5
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 4

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: -1622.55361203 Eh

Spin

S^2

S**2 before annihilation = 3.7757

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3639 5.7946 -3.6437 6.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2769 -168.7858 -247.4057 3.0806 8.1307 -23.1286

JOB |

Energies

Energy Value Units
SCF Done: -1622.55361203 Eh
Zero-point correction 0.359625 Eh
Thermal correction to Energy 0.387945 Eh
Thermal correction to Enthalpy 0.388889 Eh
Thermal correction to Gibbs Free Energy 0.297979 Eh
Sum of electronic and zero-point Energies -1622.193987 Eh
Sum of electronic and thermal Energies -1622.165667 Eh
Sum of electronic and thermal Enthalpies -1622.164723 Eh
Sum of electronic and thermal Free Energies -1622.255633 Eh

Spin

S^2

S**2 before annihilation = 3.7757

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3639 5.7946 -3.6437 6.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2769 -168.7858 -247.4057 3.0806 8.1307 -23.1286

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