GENERAL INFO

Title: Cr_3a1_20_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199005
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21CrN5O3
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 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: -1665.53610289 Eh

Spin

S^2

S**2 before annihilation = 3.7752

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9576 19.5788 -4.3093 20.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3726 -146.1717 -204.5315 -3.9377 -3.1455 15.4432

JOB |

Energies

Energy Value Units
SCF Done: -1665.53610289 Eh
Zero-point correction 0.439570 Eh
Thermal correction to Energy 0.470306 Eh
Thermal correction to Enthalpy 0.471250 Eh
Thermal correction to Gibbs Free Energy 0.375197 Eh
Sum of electronic and zero-point Energies -1665.096532 Eh
Sum of electronic and thermal Energies -1665.065797 Eh
Sum of electronic and thermal Enthalpies -1665.064853 Eh
Sum of electronic and thermal Free Energies -1665.160906 Eh

Spin

S^2

S**2 before annihilation = 3.7752

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9576 19.5788 -4.3093 20.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3726 -146.1717 -204.5315 -3.9377 -3.1455 15.4432

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