GENERAL INFO

Title: TSDE_NoZnCl2Cs2F2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305576
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C26H30IN3OPd
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1671.74985419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.7542 -0.5166 -4.0190 21.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4082 -231.4621 -204.6588 -7.3495 -2.9814 13.3438

JOB |

Energies

Energy Value Units
SCF Done: -1671.74985419 Eh
Zero-point correction 0.514977 Eh
Thermal correction to Energy 0.546341 Eh
Thermal correction to Enthalpy 0.547285 Eh
Thermal correction to Gibbs Free Energy 0.447358 Eh
Sum of electronic and zero-point Energies -1671.234877 Eh
Sum of electronic and thermal Energies -1671.203514 Eh
Sum of electronic and thermal Enthalpies -1671.202569 Eh
Sum of electronic and thermal Free Energies -1671.302496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.7542 -0.5166 -4.0190 21.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4082 -231.4620 -204.6588 -7.3495 -2.9814 13.3438

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