GENERAL INFO

Title: non-direct-meta-TS2-HD-CH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322294
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C22H24N4O6Pd
Calculation type: Geometry optimization TS
Method(s): RM06L
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: -1649.92742755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2994 2.1440 -3.5699 5.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8921 -203.7356 -219.5719 -7.3478 10.1480 -26.8836

JOB |

Energies

Energy Value Units
SCF Done: -1649.92742755 Eh
Zero-point correction 0.436019 Eh
Thermal correction to Energy 0.469095 Eh
Thermal correction to Enthalpy 0.470039 Eh
Thermal correction to Gibbs Free Energy 0.370261 Eh
Sum of electronic and zero-point Energies -1649.491409 Eh
Sum of electronic and thermal Energies -1649.458333 Eh
Sum of electronic and thermal Enthalpies -1649.457388 Eh
Sum of electronic and thermal Free Energies -1649.557167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2994 2.1441 -3.5699 5.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8920 -203.7356 -219.5719 -7.3478 10.1480 -26.8837

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