GENERAL INFO

Title: TS2_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304723
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: -4251.71903502 Eh

Spin

S^2

S**2 before annihilation = 0.7738

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8582 -9.9405 -3.7568 12.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7438 -309.5704 -346.4289 -27.1865 7.1326 -7.4331

JOB |

Energies

Energy Value Units
SCF Done: -4251.71903502 Eh
Zero-point correction 1.098534 Eh
Thermal correction to Energy 1.157648 Eh
Thermal correction to Enthalpy 1.158592 Eh
Thermal correction to Gibbs Free Energy 1.006476 Eh
Sum of electronic and zero-point Energies -4250.620501 Eh
Sum of electronic and thermal Energies -4250.561387 Eh
Sum of electronic and thermal Enthalpies -4250.560443 Eh
Sum of electronic and thermal Free Energies -4250.712559 Eh

Spin

S^2

S**2 before annihilation = 0.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8582 -9.9405 -3.7568 12.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7439 -309.5703 -346.4290 -27.1864 7.1326 -7.4331

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