GENERAL INFO

Title: TS1_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304725
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: -4251.73929273 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8783 -13.5573 0.7596 15.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6409 -293.6566 -347.5421 -38.0589 8.8972 -13.4435

JOB |

Energies

Energy Value Units
SCF Done: -4251.73929273 Eh
Zero-point correction 1.096404 Eh
Thermal correction to Energy 1.155169 Eh
Thermal correction to Enthalpy 1.156113 Eh
Thermal correction to Gibbs Free Energy 1.003731 Eh
Sum of electronic and zero-point Energies -4250.642889 Eh
Sum of electronic and thermal Energies -4250.584124 Eh
Sum of electronic and thermal Enthalpies -4250.583180 Eh
Sum of electronic and thermal Free Energies -4250.735562 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8783 -13.5573 0.7596 15.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6409 -293.6566 -347.5421 -38.0589 8.8972 -13.4436

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