GENERAL INFO

Title: /opt TS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar
Formula: C19H27N2O5Pd
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: -1352.52444369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2958 -6.5630 0.3088 6.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9879 -118.0444 -162.3154 -3.7605 8.6037 9.5859

JOB |

Energies

Energy Value Units
SCF Done: -1352.52444369 Eh
Zero-point correction 0.445365 Eh
Thermal correction to Energy 0.474009 Eh
Thermal correction to Enthalpy 0.474953 Eh
Thermal correction to Gibbs Free Energy 0.384205 Eh
Sum of electronic and zero-point Energies -1352.079079 Eh
Sum of electronic and thermal Energies -1352.050435 Eh
Sum of electronic and thermal Enthalpies -1352.049491 Eh
Sum of electronic and thermal Free Energies -1352.140239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2957 -6.5630 0.3088 6.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9881 -118.0445 -162.3154 -3.7605 8.6037 9.5858

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