GENERAL INFO

Title: /opt TS4_Iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65899
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: -1123.36861610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5646 1.8457 0.8411 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9523 -110.7463 -138.6440 -5.8389 1.2064 3.5021

JOB |

Energies

Energy Value Units
SCF Done: -1123.36861610 Eh
Zero-point correction 0.379482 Eh
Thermal correction to Energy 0.402700 Eh
Thermal correction to Enthalpy 0.403644 Eh
Thermal correction to Gibbs Free Energy 0.325842 Eh
Sum of electronic and zero-point Energies -1122.989134 Eh
Sum of electronic and thermal Energies -1122.965916 Eh
Sum of electronic and thermal Enthalpies -1122.964972 Eh
Sum of electronic and thermal Free Energies -1123.042774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5646 1.8456 0.8411 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9522 -110.7463 -138.6440 -5.8388 1.2064 3.5020

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