GENERAL INFO

Title: /protonated IM2B_T_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320203
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C40H46CoNO5
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -3361.40711490 Eh

Spin

S^2

S**2 before annihilation = 2.6068

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8869 -12.7091 0.9405 14.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6828 -221.4730 -240.5018 -11.5175 -0.8709 -3.9201

JOB |

Energies

Energy Value Units
SCF Done: -3361.40711490 Eh
Zero-point correction 0.778470 Eh
Thermal correction to Energy 0.825172 Eh
Thermal correction to Enthalpy 0.826116 Eh
Thermal correction to Gibbs Free Energy 0.700820 Eh
Sum of electronic and zero-point Energies -3360.628645 Eh
Sum of electronic and thermal Energies -3360.581943 Eh
Sum of electronic and thermal Enthalpies -3360.580998 Eh
Sum of electronic and thermal Free Energies -3360.706295 Eh

Spin

S^2

S**2 before annihilation = 2.6068

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8869 -12.7091 0.9405 14.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6828 -221.4730 -240.5018 -11.5175 -0.8709 -3.9201

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