GENERAL INFO

Title: Cr_32a_32_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199034
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H14CrN6O3
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 2

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: -1449.22968604 Eh

Spin

S^2

S**2 before annihilation = 1.8323

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0499 1.3978 6.3077 11.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0541 -142.7222 -167.1829 -13.1381 23.2095 -14.4986

JOB |

Energies

Energy Value Units
SCF Done: -1449.22968604 Eh
Zero-point correction 0.325553 Eh
Thermal correction to Energy 0.350080 Eh
Thermal correction to Enthalpy 0.351024 Eh
Thermal correction to Gibbs Free Energy 0.270304 Eh
Sum of electronic and zero-point Energies -1448.904133 Eh
Sum of electronic and thermal Energies -1448.879606 Eh
Sum of electronic and thermal Enthalpies -1448.878662 Eh
Sum of electronic and thermal Free Energies -1448.959382 Eh

Spin

S^2

S**2 before annihilation = 1.8323

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0499 1.3978 6.3077 11.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0541 -142.7222 -167.1828 -13.1381 23.2095 -14.4986

Report data Creative Commons License
This HTML file Creative Commons License