GENERAL INFO

Title: Cr_31a_18_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199080
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19CrN4O4
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: -1532.55348195 Eh

Spin

S^2

S**2 before annihilation = 3.7724

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1521 10.6499 10.5989 15.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9121 -214.6050 -185.3949 14.4316 -0.6185 -0.1565

JOB |

Energies

Energy Value Units
SCF Done: -1532.55348195 Eh
Zero-point correction 0.391175 Eh
Thermal correction to Energy 0.419571 Eh
Thermal correction to Enthalpy 0.420515 Eh
Thermal correction to Gibbs Free Energy 0.330137 Eh
Sum of electronic and zero-point Energies -1532.162307 Eh
Sum of electronic and thermal Energies -1532.133911 Eh
Sum of electronic and thermal Enthalpies -1532.132966 Eh
Sum of electronic and thermal Free Energies -1532.223345 Eh

Spin

S^2

S**2 before annihilation = 3.7724

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1521 10.6499 10.5989 15.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9121 -214.6050 -185.3949 14.4317 -0.6185 -0.1565

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