GENERAL INFO

Title: Co_31a_14_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198939
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H21CoN5O4
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 2

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: -1913.87905095 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1498 10.7180 12.1230 16.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9691 -214.9114 -253.3615 -6.7148 10.8996 -17.4240

JOB |

Energies

Energy Value Units
SCF Done: -1913.87905095 Eh
Zero-point correction 0.462407 Eh
Thermal correction to Energy 0.494646 Eh
Thermal correction to Enthalpy 0.495591 Eh
Thermal correction to Gibbs Free Energy 0.397539 Eh
Sum of electronic and zero-point Energies -1913.416644 Eh
Sum of electronic and thermal Energies -1913.384404 Eh
Sum of electronic and thermal Enthalpies -1913.383460 Eh
Sum of electronic and thermal Free Energies -1913.481512 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1498 10.7180 12.1230 16.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9691 -214.9114 -253.3615 -6.7148 10.8996 -17.4240

Report data Creative Commons License
This HTML file Creative Commons License