GENERAL INFO

Title: TSA(S)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286273
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C18H26Cu2O10
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -4731.40220326 Eh

Energy Value Units
HF -4731.4625081 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1988 -4.5030 0.4007 6.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4462 -184.3303 -186.4946 3.2531 8.4103 -4.8777

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Energies

Energy Value Units
SCF Done: -4731.46290123 Eh

Spin

S^2

S**2 before annihilation = 1.0023

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0948 -4.1559 0.2735 6.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2814 -185.3665 -186.7829 2.2543 8.5995 -4.0700

JOB |

Energies

Energy Value Units
SCF Done: -4731.46290123 Eh
Zero-point correction 0.430240 Eh
Thermal correction to Energy 0.466126 Eh
Thermal correction to Enthalpy 0.467070 Eh
Thermal correction to Gibbs Free Energy 0.361823 Eh
Sum of electronic and zero-point Energies -4731.032661 Eh
Sum of electronic and thermal Energies -4730.996775 Eh
Sum of electronic and thermal Enthalpies -4730.995831 Eh
Sum of electronic and thermal Free Energies -4731.101078 Eh

Spin

S^2

S**2 before annihilation = 1.0023

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0948 -4.1559 0.2735 6.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2814 -185.3665 -186.7829 2.2543 8.5995 -4.0700

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