GENERAL INFO

Title: /opt TS7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65916
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: -1352.49910589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6142 6.6362 0.8774 6.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4207 -126.1155 -154.9839 -12.8309 -1.8239 2.8271

JOB |

Energies

Energy Value Units
SCF Done: -1352.49910589 Eh
Zero-point correction 0.444832 Eh
Thermal correction to Energy 0.473107 Eh
Thermal correction to Enthalpy 0.474051 Eh
Thermal correction to Gibbs Free Energy 0.383738 Eh
Sum of electronic and zero-point Energies -1352.054274 Eh
Sum of electronic and thermal Energies -1352.025999 Eh
Sum of electronic and thermal Enthalpies -1352.025055 Eh
Sum of electronic and thermal Free Energies -1352.115368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6142 6.6362 0.8774 6.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4208 -126.1155 -154.9839 -12.8309 -1.8239 2.8271

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