GENERAL INFO

Title: ts-67-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256530
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO4
Calculation type: Geometry optimization TS
Method(s): UB3PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1576.22590543 Eh
Zero-point correction 0.134765 Eh
Thermal correction to Energy 0.149371 Eh
Thermal correction to Enthalpy 0.150315 Eh
Thermal correction to Gibbs Free Energy 0.090624 Eh
Sum of electronic and zero-point Energies -1576.091140 Eh
Sum of electronic and thermal Energies -1576.076534 Eh
Sum of electronic and thermal Enthalpies -1576.075590 Eh
Sum of electronic and thermal Free Energies -1576.135281 Eh

Spin

S^2

S**2 before annihilation = 2.0263

IR spectrum

Selected frequency:

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