GENERAL INFO

Title: Cr_31a_28_OH_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199058
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18CrN3O5
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: -1590.53959088 Eh

Spin

S^2

S**2 before annihilation = 3.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3298 12.8107 3.0956 13.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5902 -173.4101 -249.0177 -3.2327 -2.7410 -6.2066

JOB |

Energies

Energy Value Units
SCF Done: -1590.53959088 Eh
Zero-point correction 0.384287 Eh
Thermal correction to Energy 0.413165 Eh
Thermal correction to Enthalpy 0.414110 Eh
Thermal correction to Gibbs Free Energy 0.321607 Eh
Sum of electronic and zero-point Energies -1590.155304 Eh
Sum of electronic and thermal Energies -1590.126426 Eh
Sum of electronic and thermal Enthalpies -1590.125481 Eh
Sum of electronic and thermal Free Energies -1590.217983 Eh

Spin

S^2

S**2 before annihilation = 3.7751

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3298 12.8107 3.0956 13.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5901 -173.4101 -249.0177 -3.2327 -2.7410 -6.2065

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