GENERAL INFO

Title: Cr_31a_11_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199092
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H21CrN4O3
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: -1572.82103233 Eh

Spin

S^2

S**2 before annihilation = 3.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5787 -0.6416 11.6064 12.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9222 -193.9654 -199.8543 -6.7836 -3.8023 5.5899

JOB |

Energies

Energy Value Units
SCF Done: -1572.82103233 Eh
Zero-point correction 0.426658 Eh
Thermal correction to Energy 0.456321 Eh
Thermal correction to Enthalpy 0.457265 Eh
Thermal correction to Gibbs Free Energy 0.361561 Eh
Sum of electronic and zero-point Energies -1572.394374 Eh
Sum of electronic and thermal Energies -1572.364711 Eh
Sum of electronic and thermal Enthalpies -1572.363767 Eh
Sum of electronic and thermal Free Energies -1572.459471 Eh

Spin

S^2

S**2 before annihilation = 3.7751

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5787 -0.6416 11.6064 12.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9222 -193.9654 -199.8543 -6.7836 -3.8023 5.5899

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