GENERAL INFO

Title: Cr_3a1_8_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198976
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CrN5O3
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: -1741.83339899 Eh

Spin

S^2

S**2 before annihilation = 2.2098

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1158 8.1718 9.2570 12.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2953 -188.9293 -231.7996 -2.1250 -0.7403 13.3809

JOB |

Energies

Energy Value Units
SCF Done: -1741.83339899 Eh
Zero-point correction 0.450554 Eh
Thermal correction to Energy 0.481821 Eh
Thermal correction to Enthalpy 0.482765 Eh
Thermal correction to Gibbs Free Energy 0.385432 Eh
Sum of electronic and zero-point Energies -1741.382845 Eh
Sum of electronic and thermal Energies -1741.351578 Eh
Sum of electronic and thermal Enthalpies -1741.350634 Eh
Sum of electronic and thermal Free Energies -1741.447967 Eh

Spin

S^2

S**2 before annihilation = 2.2099

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1158 8.1718 9.2570 12.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2952 -188.9293 -231.7996 -2.1247 -0.7405 13.3809

Report data Creative Commons License
This HTML file Creative Commons License