GENERAL INFO

Title: /opt TS4d_Iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65898
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: -1123.35777819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1686 1.8470 -0.1305 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9713 -112.3070 -135.9383 8.2390 3.4649 -3.0153

JOB |

Energies

Energy Value Units
SCF Done: -1123.35777819 Eh
Zero-point correction 0.379225 Eh
Thermal correction to Energy 0.402424 Eh
Thermal correction to Enthalpy 0.403368 Eh
Thermal correction to Gibbs Free Energy 0.325353 Eh
Sum of electronic and zero-point Energies -1122.978553 Eh
Sum of electronic and thermal Energies -1122.955355 Eh
Sum of electronic and thermal Enthalpies -1122.954410 Eh
Sum of electronic and thermal Free Energies -1123.032426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1686 1.8470 -0.1305 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9713 -112.3070 -135.9383 8.2390 3.4649 -3.0153

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