GENERAL INFO

Title: TS_C_H_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216089
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C19H24O9Rh2
Calculation type: Geometry optimization TS
Method(s): RPW6B95
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1637.46590256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4637 -0.5606 0.6951 3.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3791 -181.9605 -190.1508 -4.7972 9.7056 7.5226

JOB |

Energies

Energy Value Units
SCF Done: -1637.46590256 Eh
Zero-point correction 0.411570 Eh
Thermal correction to Energy 0.445427 Eh
Thermal correction to Enthalpy 0.446371 Eh
Thermal correction to Gibbs Free Energy 0.343779 Eh
Sum of electronic and zero-point Energies -1637.054333 Eh
Sum of electronic and thermal Energies -1637.020475 Eh
Sum of electronic and thermal Enthalpies -1637.019531 Eh
Sum of electronic and thermal Free Energies -1637.122124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4637 -0.5606 0.6951 3.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3791 -181.9604 -190.1508 -4.7972 9.7056 7.5226

Report data Creative Commons License
This HTML file Creative Commons License