GENERAL INFO

Title: TS_J_K_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216084
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: -1637.46862312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9728 -0.2045 2.9998 6.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8423 -190.3239 -189.1856 12.2747 -8.3960 6.6802

JOB |

Energies

Energy Value Units
SCF Done: -1637.46862312 Eh
Zero-point correction 0.411494 Eh
Thermal correction to Energy 0.445413 Eh
Thermal correction to Enthalpy 0.446358 Eh
Thermal correction to Gibbs Free Energy 0.345128 Eh
Sum of electronic and zero-point Energies -1637.057129 Eh
Sum of electronic and thermal Energies -1637.023210 Eh
Sum of electronic and thermal Enthalpies -1637.022266 Eh
Sum of electronic and thermal Free Energies -1637.123495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9728 -0.2045 2.9998 6.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8423 -190.3239 -189.1856 12.2747 -8.3960 6.6802

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