GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_9_//tpssh_molsimps/Cr_3a1_9_ VAC//tpssh_molsimps/Cr_3a1_9_/VAC LS Cr_3a1_9_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197196
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 1

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: -1512.93463389 Eh

Spin

S^2

S**2 before annihilation = 1.3407

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9387 4.4427 0.5247 4.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8155 -192.0912 -180.8914 9.9848 -2.6477 -29.8879

JOB |

Energies

Energy Value Units
SCF Done: -1512.93463389 Eh
Zero-point correction 0.399983 Eh
Thermal correction to Energy 0.427543 Eh
Thermal correction to Enthalpy 0.428487 Eh
Thermal correction to Gibbs Free Energy 0.340511 Eh
Sum of electronic and zero-point Energies -1512.534651 Eh
Sum of electronic and thermal Energies -1512.507091 Eh
Sum of electronic and thermal Enthalpies -1512.506147 Eh
Sum of electronic and thermal Free Energies -1512.594123 Eh

Spin

S^2

S**2 before annihilation = 1.3407

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9387 4.4427 0.5247 4.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8155 -192.0912 -180.8914 9.9848 -2.6477 -29.8879

Report data Creative Commons License
This HTML file Creative Commons License