GENERAL INFO

Title: Cr_31a_7_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199048
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H21CrN6O3
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: -1758.49763284 Eh

Spin

S^2

S**2 before annihilation = 3.7766

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0939 5.8801 15.3621 17.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3617 -185.9614 -231.9989 13.7013 -6.1943 -3.2221

JOB |

Energies

Energy Value Units
SCF Done: -1758.49763284 Eh
Zero-point correction 0.448261 Eh
Thermal correction to Energy 0.480392 Eh
Thermal correction to Enthalpy 0.481336 Eh
Thermal correction to Gibbs Free Energy 0.380940 Eh
Sum of electronic and zero-point Energies -1758.049371 Eh
Sum of electronic and thermal Energies -1758.017241 Eh
Sum of electronic and thermal Enthalpies -1758.016296 Eh
Sum of electronic and thermal Free Energies -1758.116693 Eh

Spin

S^2

S**2 before annihilation = 3.7766

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0939 5.8801 15.3621 17.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3618 -185.9614 -231.9989 13.7013 -6.1943 -3.2221

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