GENERAL INFO

Title: TS2_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248740
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C40H45CoNO5
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -3360.94186292 Eh

Spin

S^2

S**2 before annihilation = 2.6291

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5221 -15.1508 5.7144 17.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5432 -243.2375 -256.7073 -7.1839 -6.3572 2.4902

JOB |

Energies

Energy Value Units
SCF Done: -3360.94186292 Eh
Zero-point correction 0.762276 Eh
Thermal correction to Energy 0.809173 Eh
Thermal correction to Enthalpy 0.810117 Eh
Thermal correction to Gibbs Free Energy 0.684925 Eh
Sum of electronic and zero-point Energies -3360.179587 Eh
Sum of electronic and thermal Energies -3360.132690 Eh
Sum of electronic and thermal Enthalpies -3360.131746 Eh
Sum of electronic and thermal Free Energies -3360.256938 Eh

Spin

S^2

S**2 before annihilation = 2.6291

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5221 -15.1508 5.7144 17.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5432 -243.2375 -256.7073 -7.1840 -6.3572 2.4903

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