GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_9_//tpssh_molsimps/Cr_3a1_9_ VAC//tpssh_molsimps/Cr_3a1_9_/VAC intmult Cr_3a1_9_VAC_intmult
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197197
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H19CrN5O2
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: -1512.95891813 Eh

Spin

S^2

S**2 before annihilation = 2.7453

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8746 4.0561 -0.1519 11.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1012 -183.7482 -175.1402 7.9016 -5.0159 -27.8275

JOB |

Energies

Energy Value Units
SCF Done: -1512.95891813 Eh
Zero-point correction 0.399584 Eh
Thermal correction to Energy 0.427016 Eh
Thermal correction to Enthalpy 0.427960 Eh
Thermal correction to Gibbs Free Energy 0.338649 Eh
Sum of electronic and zero-point Energies -1512.559334 Eh
Sum of electronic and thermal Energies -1512.531903 Eh
Sum of electronic and thermal Enthalpies -1512.530958 Eh
Sum of electronic and thermal Free Energies -1512.620269 Eh

Spin

S^2

S**2 before annihilation = 2.7453

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8746 4.0561 -0.1519 11.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1012 -183.7482 -175.1402 7.9016 -5.0159 -27.8275

Report data Creative Commons License
This HTML file Creative Commons License