GENERAL INFO

Title: Co_32a_34_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198872
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C19H14CoN6O3
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 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: -1431.77349824 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4599 15.7003 8.7844 18.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1769 -158.6023 -142.7090 5.9038 26.1431 -17.0531

JOB |

Energies

Energy Value Units
SCF Done: -1431.77349824 Eh
Zero-point correction 0.316076 Eh
Thermal correction to Energy 0.338754 Eh
Thermal correction to Enthalpy 0.339698 Eh
Thermal correction to Gibbs Free Energy 0.265274 Eh
Sum of electronic and zero-point Energies -1431.457422 Eh
Sum of electronic and thermal Energies -1431.434745 Eh
Sum of electronic and thermal Enthalpies -1431.433801 Eh
Sum of electronic and thermal Free Energies -1431.508224 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4599 15.7003 8.7844 18.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1769 -158.6022 -142.7090 5.9038 26.1431 -17.0531

Report data Creative Commons License
This HTML file Creative Commons License