GENERAL INFO

Title: /Bach_iPr_system Bach_iPr_trans_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216577
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C20H25BrO10Rh2
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -4320.09035170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8263 1.0538 -1.3411 5.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1220 -215.4734 -227.4043 -5.2853 8.1263 -2.9980

JOB |

Energies

Energy Value Units
SCF Done: -4320.09035170 Eh
Zero-point correction 0.434634 Eh
Thermal correction to Energy 0.472740 Eh
Thermal correction to Enthalpy 0.473684 Eh
Thermal correction to Gibbs Free Energy 0.359251 Eh
Sum of electronic and zero-point Energies -4319.655718 Eh
Sum of electronic and thermal Energies -4319.617611 Eh
Sum of electronic and thermal Enthalpies -4319.616667 Eh
Sum of electronic and thermal Free Energies -4319.731101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8263 1.0539 -1.3411 5.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1223 -215.4735 -227.4044 -5.2852 8.1263 -2.9981

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