GENERAL INFO

Title: /opt TS5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65919
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: -1352.48340562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2858 -0.0961 3.5919 3.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5441 -135.3066 -154.2711 -3.9280 -1.0031 -4.7001

JOB |

Energies

Energy Value Units
SCF Done: -1352.48340562 Eh
Zero-point correction 0.442169 Eh
Thermal correction to Energy 0.471758 Eh
Thermal correction to Enthalpy 0.472703 Eh
Thermal correction to Gibbs Free Energy 0.377834 Eh
Sum of electronic and zero-point Energies -1352.041237 Eh
Sum of electronic and thermal Energies -1352.011647 Eh
Sum of electronic and thermal Enthalpies -1352.010703 Eh
Sum of electronic and thermal Free Energies -1352.105572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2858 -0.0960 3.5918 3.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5441 -135.3066 -154.2711 -3.9280 -1.0031 -4.7001

Report data Creative Commons License
This HTML file Creative Commons License