GENERAL INFO

Title: /Bach_eth_system Bach_eth_trans_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216557
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C19H23BrO10Rh2
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4280.77041309 Eh
Zero-point correction 0.405821 Eh
Thermal correction to Energy 0.442699 Eh
Thermal correction to Enthalpy 0.443643 Eh
Thermal correction to Gibbs Free Energy 0.331117 Eh
Sum of electronic and zero-point Energies -4280.364592 Eh
Sum of electronic and thermal Energies -4280.327714 Eh
Sum of electronic and thermal Enthalpies -4280.326770 Eh
Sum of electronic and thermal Free Energies -4280.439296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5312 -0.8182 1.7369 4.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0878 -211.9921 -216.0889 1.1586 -9.5501 -7.5246

JOB |

Energies

Energy Value Units
SCF Done: -4280.77041309 Eh
Zero-point correction 0.405821 Eh
Thermal correction to Energy 0.442699 Eh
Thermal correction to Enthalpy 0.443643 Eh
Thermal correction to Gibbs Free Energy 0.331117 Eh
Sum of electronic and zero-point Energies -4280.364592 Eh
Sum of electronic and thermal Energies -4280.327714 Eh
Sum of electronic and thermal Enthalpies -4280.326770 Eh
Sum of electronic and thermal Free Energies -4280.439296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5312 -0.8182 1.7369 4.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0878 -211.9921 -216.0889 1.1586 -9.5501 -7.5246

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