GENERAL INFO

Title: TS_C_J_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216088
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: -1637.46439138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9393 -0.5242 1.4595 4.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3042 -190.1739 -185.0156 -8.4589 5.9779 4.0170

JOB |

Energies

Energy Value Units
SCF Done: -1637.46439138 Eh
Zero-point correction 0.412266 Eh
Thermal correction to Energy 0.446293 Eh
Thermal correction to Enthalpy 0.447237 Eh
Thermal correction to Gibbs Free Energy 0.343953 Eh
Sum of electronic and zero-point Energies -1637.052125 Eh
Sum of electronic and thermal Energies -1637.018098 Eh
Sum of electronic and thermal Enthalpies -1637.017154 Eh
Sum of electronic and thermal Free Energies -1637.120438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9393 -0.5242 1.4595 4.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3042 -190.1739 -185.0156 -8.4589 5.9779 4.0170

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