GENERAL INFO

Title: TS_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304727
Program: Gaussian 16 ES64L-G16RevA.03
Author: Yohei, Kametani
Formula: C47H67CuN6O6
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -4251.73723035 Eh

Spin

S^2

S**2 before annihilation = 1.2489

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7709 -5.2525 -4.0724 18.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6964 -327.3212 -339.6999 -26.4663 -8.0660 -8.7295

JOB |

Energies

Energy Value Units
SCF Done: -4251.73723035 Eh
Zero-point correction 1.100129 Eh
Thermal correction to Energy 1.158560 Eh
Thermal correction to Enthalpy 1.159504 Eh
Thermal correction to Gibbs Free Energy 1.009209 Eh
Sum of electronic and zero-point Energies -4250.637102 Eh
Sum of electronic and thermal Energies -4250.578671 Eh
Sum of electronic and thermal Enthalpies -4250.577727 Eh
Sum of electronic and thermal Free Energies -4250.728021 Eh

Spin

S^2

S**2 before annihilation = 1.2489

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7708 -5.2525 -4.0724 18.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6962 -327.3212 -339.7000 -26.4663 -8.0660 -8.7296

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