GENERAL INFO

Title: TS3C4(Q)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278925
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C29H28Cl2Cu2N2O8Ru
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

JOB |

Energies

Energy Value Units
SCF Done: -6125.03094527 Eh

Spin

S^2

S**2 before annihilation = 6.0222

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8378 2.1112 3.4753 5.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.4146 -250.7378 -315.6958 6.2235 7.0719 -20.7274

JOB |

Energies

Energy Value Units
SCF Done: -6125.03094527 Eh
Zero-point correction 0.529689 Eh
Thermal correction to Energy 0.574972 Eh
Thermal correction to Enthalpy 0.575916 Eh
Thermal correction to Gibbs Free Energy 0.447911 Eh
Sum of electronic and zero-point Energies -6124.501256 Eh
Sum of electronic and thermal Energies -6124.455974 Eh
Sum of electronic and thermal Enthalpies -6124.455029 Eh
Sum of electronic and thermal Free Energies -6124.583034 Eh

Spin

S^2

S**2 before annihilation = 6.0222

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8378 2.1112 3.4753 5.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.4146 -250.7378 -315.6958 6.2235 7.0720 -20.7274

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