GENERAL INFO

Title: ortho-TS2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322291
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C13H15NO6Pd
Calculation type: Geometry optimization TS
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1137.71461174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8405 -0.6820 -7.2009 9.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6592 -146.3836 -137.8867 38.7005 1.6688 -1.3594

JOB |

Energies

Energy Value Units
SCF Done: -1137.71461174 Eh
Zero-point correction 0.263586 Eh
Thermal correction to Energy 0.285951 Eh
Thermal correction to Enthalpy 0.286896 Eh
Thermal correction to Gibbs Free Energy 0.209622 Eh
Sum of electronic and zero-point Energies -1137.451026 Eh
Sum of electronic and thermal Energies -1137.428660 Eh
Sum of electronic and thermal Enthalpies -1137.427716 Eh
Sum of electronic and thermal Free Energies -1137.504989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8405 -0.6820 -7.2009 9.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6592 -146.3835 -137.8867 38.7006 1.6689 -1.3594

Report data Creative Commons License
This HTML file Creative Commons License