GENERAL INFO

Title: tpssh-Co-16-H2O-II-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193479
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 29 H 27 Co 1 N 5 O 3
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1765.75801030 Eh
Zero-point correction 0.516323 Eh
Thermal correction to Energy 0.549563 Eh
Thermal correction to Enthalpy 0.550507 Eh
Thermal correction to Gibbs Free Energy 0.452970 Eh
Sum of electronic and zero-point Energies -1765.241688 Eh
Sum of electronic and thermal Energies -1765.208447 Eh
Sum of electronic and thermal Enthalpies -1765.207503 Eh
Sum of electronic and thermal Free Energies -1765.305040 Eh

Spin

S^2

S**2 before annihilation = 3.7553

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2772 2.0507 -5.9420 6.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6618 -152.3932 -140.5052 8.7559 1.1581 -7.2943

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