GENERAL INFO

Title: Cr_31a_29_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199056
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H16CrN3O5
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: -1436.87828475 Eh

Spin

S^2

S**2 before annihilation = 3.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3872 11.0658 -2.2333 12.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9177 -157.2958 -221.5319 -2.3156 9.6422 -11.4530

JOB |

Energies

Energy Value Units
SCF Done: -1436.87828475 Eh
Zero-point correction 0.337158 Eh
Thermal correction to Energy 0.363565 Eh
Thermal correction to Enthalpy 0.364510 Eh
Thermal correction to Gibbs Free Energy 0.276870 Eh
Sum of electronic and zero-point Energies -1436.541127 Eh
Sum of electronic and thermal Energies -1436.514719 Eh
Sum of electronic and thermal Enthalpies -1436.513775 Eh
Sum of electronic and thermal Free Energies -1436.601414 Eh

Spin

S^2

S**2 before annihilation = 3.7751

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3872 11.0658 -2.2333 12.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9177 -157.2958 -221.5319 -2.3156 9.6422 -11.4530

Report data Creative Commons License
This HTML file Creative Commons License