GENERAL INFO

Title: TS3_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304720
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 4

JOB |

Energies

Energy Value Units
SCF Done: -4251.72256834 Eh

Spin

S^2

S**2 before annihilation = 3.7808

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5515 -11.3288 -1.5522 13.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3733 -306.8340 -344.4820 -34.2479 3.3932 -7.7555

JOB |

Energies

Energy Value Units
SCF Done: -4251.72256834 Eh
Zero-point correction 1.098881 Eh
Thermal correction to Energy 1.158248 Eh
Thermal correction to Enthalpy 1.159192 Eh
Thermal correction to Gibbs Free Energy 1.006246 Eh
Sum of electronic and zero-point Energies -4250.623687 Eh
Sum of electronic and thermal Energies -4250.564320 Eh
Sum of electronic and thermal Enthalpies -4250.563376 Eh
Sum of electronic and thermal Free Energies -4250.716322 Eh

Spin

S^2

S**2 before annihilation = 3.7808

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5515 -11.3288 -1.5522 13.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3733 -306.8340 -344.4820 -34.2479 3.3932 -7.7555

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