GENERAL INFO

Title: //tpssh_molsimps Co_3a1_13//tpssh_molsimps/Co_3a1_13 VAC//tpssh_molsimps/Co_3a1_13/VAC HS//tpssh_molsimps/Co_3a1_13/VAC/HS forw Co_3a1_13_VAC_HS-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197148
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H20CoN6O3
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 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: -1854.74493886 Eh

Spin

S^2

S**2 before annihilation = 3.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8768 7.3135 -9.2805 12.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1509 -161.7099 -276.3345 -3.4935 12.4016 20.5782

JOB |

Energies

Energy Value Units
SCF Done: -1854.74493886 Eh
Zero-point correction 0.443650 Eh
Thermal correction to Energy 0.476320 Eh
Thermal correction to Enthalpy 0.477265 Eh
Thermal correction to Gibbs Free Energy 0.372170 Eh
Sum of electronic and zero-point Energies -1854.301289 Eh
Sum of electronic and thermal Energies -1854.268618 Eh
Sum of electronic and thermal Enthalpies -1854.267674 Eh
Sum of electronic and thermal Free Energies -1854.372769 Eh

Spin

S^2

S**2 before annihilation = 3.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8768 7.3135 -9.2805 12.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1509 -161.7099 -276.3345 -3.4935 12.4016 20.5782

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