GENERAL INFO

Title: /opt TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65923
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: -1352.51746196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9039 -4.5787 2.0884 5.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9421 -135.7057 -152.5887 -11.4841 1.8673 -1.1259

JOB |

Energies

Energy Value Units
SCF Done: -1352.51746196 Eh
Zero-point correction 0.445552 Eh
Thermal correction to Energy 0.473909 Eh
Thermal correction to Enthalpy 0.474853 Eh
Thermal correction to Gibbs Free Energy 0.386120 Eh
Sum of electronic and zero-point Energies -1352.071910 Eh
Sum of electronic and thermal Energies -1352.043553 Eh
Sum of electronic and thermal Enthalpies -1352.042609 Eh
Sum of electronic and thermal Free Energies -1352.131342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9038 -4.5787 2.0884 5.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9422 -135.7058 -152.5888 -11.4841 1.8673 -1.1260

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