GENERAL INFO

Title: /opt TS4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65920
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: -1352.51324728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0877 -4.1114 2.4551 5.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2336 -140.2383 -152.4287 -8.7768 3.4484 -2.2170

JOB |

Energies

Energy Value Units
SCF Done: -1352.51324728 Eh
Zero-point correction 0.444781 Eh
Thermal correction to Energy 0.473014 Eh
Thermal correction to Enthalpy 0.473958 Eh
Thermal correction to Gibbs Free Energy 0.385291 Eh
Sum of electronic and zero-point Energies -1352.068466 Eh
Sum of electronic and thermal Energies -1352.040233 Eh
Sum of electronic and thermal Enthalpies -1352.039289 Eh
Sum of electronic and thermal Free Energies -1352.127956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0877 -4.1114 2.4551 5.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2336 -140.2384 -152.4288 -8.7769 3.4484 -2.2170

Report data Creative Commons License
This HTML file Creative Commons License