GENERAL INFO

Title: Cr_3a1_3_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198981
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H23CrN6O
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: 2 4

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: -1570.86529651 Eh

Spin

S^2

S**2 before annihilation = 3.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4699 -0.0527 8.6216 10.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9812 -110.8187 -154.0076 7.3842 -4.2091 3.5275

JOB |

Energies

Energy Value Units
SCF Done: -1570.86529651 Eh
Zero-point correction 0.460629 Eh
Thermal correction to Energy 0.490787 Eh
Thermal correction to Enthalpy 0.491732 Eh
Thermal correction to Gibbs Free Energy 0.397415 Eh
Sum of electronic and zero-point Energies -1570.404668 Eh
Sum of electronic and thermal Energies -1570.374509 Eh
Sum of electronic and thermal Enthalpies -1570.373565 Eh
Sum of electronic and thermal Free Energies -1570.467881 Eh

Spin

S^2

S**2 before annihilation = 3.7751

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4699 -0.0527 8.6216 10.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9812 -110.8187 -154.0075 7.3843 -4.2091 3.5274

Report data Creative Commons License
This HTML file Creative Commons License