GENERAL INFO

Title: /opt TS5_Iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65897
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: -1123.32460663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1909 5.1849 2.4786 7.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9865 -103.8509 -144.3572 -3.1203 0.3071 -4.8192

JOB |

Energies

Energy Value Units
SCF Done: -1123.32460663 Eh
Zero-point correction 0.378792 Eh
Thermal correction to Energy 0.402396 Eh
Thermal correction to Enthalpy 0.403340 Eh
Thermal correction to Gibbs Free Energy 0.325280 Eh
Sum of electronic and zero-point Energies -1122.945815 Eh
Sum of electronic and thermal Energies -1122.922211 Eh
Sum of electronic and thermal Enthalpies -1122.921266 Eh
Sum of electronic and thermal Free Energies -1122.999327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1909 5.1849 2.4786 7.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9865 -103.8509 -144.3572 -3.1203 0.3071 -4.8192

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