GENERAL INFO

Title: /opt TS2_Iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65903
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: -1123.38501213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3701 -2.6843 1.2123 5.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6301 -104.3386 -138.8075 2.0361 0.4196 0.9157

JOB |

Energies

Energy Value Units
SCF Done: -1123.38501213 Eh
Zero-point correction 0.378632 Eh
Thermal correction to Energy 0.402332 Eh
Thermal correction to Enthalpy 0.403276 Eh
Thermal correction to Gibbs Free Energy 0.324522 Eh
Sum of electronic and zero-point Energies -1123.006380 Eh
Sum of electronic and thermal Energies -1122.982680 Eh
Sum of electronic and thermal Enthalpies -1122.981736 Eh
Sum of electronic and thermal Free Energies -1123.060490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3701 -2.6842 1.2123 5.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6300 -104.3386 -138.8075 2.0361 0.4197 0.9157

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