GENERAL INFO

Title: Cr_3a1_17_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199014
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20CrN4O4
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 3

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: -1685.55886744 Eh

Spin

S^2

S**2 before annihilation = 2.0832

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1307 9.8231 -11.7725 16.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7215 -217.0933 -197.8693 -13.7834 -3.9702 -19.1759

JOB |

Energies

Energy Value Units
SCF Done: -1685.55886744 Eh
Zero-point correction 0.427816 Eh
Thermal correction to Energy 0.458073 Eh
Thermal correction to Enthalpy 0.459017 Eh
Thermal correction to Gibbs Free Energy 0.363272 Eh
Sum of electronic and zero-point Energies -1685.131051 Eh
Sum of electronic and thermal Energies -1685.100795 Eh
Sum of electronic and thermal Enthalpies -1685.099850 Eh
Sum of electronic and thermal Free Energies -1685.195595 Eh

Spin

S^2

S**2 before annihilation = 2.0832

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1306 9.8231 -11.7725 16.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7215 -217.0933 -197.8693 -13.7834 -3.9702 -19.1759

Report data Creative Commons License
This HTML file Creative Commons License