GENERAL INFO

Title: /opt TS1d_Iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65906
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: -1123.33865845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7683 -0.5875 1.3176 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5932 -121.3768 -129.1813 0.7107 2.4414 -4.5672

JOB |

Energies

Energy Value Units
SCF Done: -1123.33865845 Eh
Zero-point correction 0.377164 Eh
Thermal correction to Energy 0.400906 Eh
Thermal correction to Enthalpy 0.401850 Eh
Thermal correction to Gibbs Free Energy 0.323001 Eh
Sum of electronic and zero-point Energies -1122.961495 Eh
Sum of electronic and thermal Energies -1122.937753 Eh
Sum of electronic and thermal Enthalpies -1122.936808 Eh
Sum of electronic and thermal Free Energies -1123.015658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7683 -0.5875 1.3176 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5931 -121.3768 -129.1813 0.7107 2.4413 -4.5672

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