GENERAL INFO

Title: /opt TS3_Iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar
Formula: C17H23N2O3Pd
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1123.39171547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7400 3.3684 -0.8129 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7203 -104.4023 -136.9770 0.2066 -5.4018 3.5632

JOB |

Energies

Energy Value Units
SCF Done: -1123.39171547 Eh
Zero-point correction 0.380084 Eh
Thermal correction to Energy 0.403492 Eh
Thermal correction to Enthalpy 0.404436 Eh
Thermal correction to Gibbs Free Energy 0.325522 Eh
Sum of electronic and zero-point Energies -1123.011632 Eh
Sum of electronic and thermal Energies -1122.988223 Eh
Sum of electronic and thermal Enthalpies -1122.987279 Eh
Sum of electronic and thermal Free Energies -1123.066194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7400 3.3685 -0.8130 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7202 -104.4023 -136.9770 0.2066 -5.4018 3.5632

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