GENERAL INFO

Title: /opt TS2
Browse item: https://www.iochem-bd.org:443/handle/10/353572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar: Institute of Chemical Research of Catalonia
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: -1352.51293984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2060 6.5896 -0.2987 6.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7436 -120.3600 -162.0331 -7.1415 -0.8929 4.6556

JOB |

Energies

Energy Value Units
SCF Done: -1352.51293984 Eh
Zero-point correction 0.444962 Eh
Thermal correction to Energy 0.473615 Eh
Thermal correction to Enthalpy 0.474560 Eh
Thermal correction to Gibbs Free Energy 0.384255 Eh
Sum of electronic and zero-point Energies -1352.067978 Eh
Sum of electronic and thermal Energies -1352.039324 Eh
Sum of electronic and thermal Enthalpies -1352.038380 Eh
Sum of electronic and thermal Free Energies -1352.128685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2060 6.5896 -0.2987 6.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7435 -120.3600 -162.0330 -7.1415 -0.8929 4.6556

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