GENERAL INFO

Title: Cr_41a_3_O-cartesian
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198971
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17CrN5O
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: -1398.40820434 Eh

Spin

S^2

S**2 before annihilation = 2.1194

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 0.0436 10.7424 10.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0340 -149.5754 -190.8456 -2.4402 -0.0270 -0.0169

JOB |

Energies

Energy Value Units
SCF Done: -1398.40820434 Eh
Zero-point correction 0.367447 Eh
Thermal correction to Energy 0.392029 Eh
Thermal correction to Enthalpy 0.392974 Eh
Thermal correction to Gibbs Free Energy 0.312646 Eh
Sum of electronic and zero-point Energies -1398.040758 Eh
Sum of electronic and thermal Energies -1398.016175 Eh
Sum of electronic and thermal Enthalpies -1398.015231 Eh
Sum of electronic and thermal Free Energies -1398.095558 Eh

Spin

S^2

S**2 before annihilation = 2.1194

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 0.0436 10.7424 10.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0340 -149.5755 -190.8456 -2.4402 -0.0270 -0.0170

Report data Creative Commons License
This HTML file Creative Commons License