GENERAL INFO

Title: TS_C_D_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216091
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: -1637.46599888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1339 -1.0838 -2.2399 5.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3443 -186.1863 -184.5570 6.0885 4.9429 -5.8916

JOB |

Energies

Energy Value Units
SCF Done: -1637.46599888 Eh
Zero-point correction 0.412131 Eh
Thermal correction to Energy 0.445494 Eh
Thermal correction to Enthalpy 0.446438 Eh
Thermal correction to Gibbs Free Energy 0.346569 Eh
Sum of electronic and zero-point Energies -1637.053867 Eh
Sum of electronic and thermal Energies -1637.020505 Eh
Sum of electronic and thermal Enthalpies -1637.019561 Eh
Sum of electronic and thermal Free Energies -1637.119430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1339 -1.0838 -2.2399 5.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3442 -186.1863 -184.5570 6.0885 4.9430 -5.8916

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