GENERAL INFO

Title: /Bach_eth_system Bach_eth_SM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216561
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C19H23BrO10Rh2
Calculation type: Geometry optimization Minimum
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: -4280.77919553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6337 0.2357 -1.0091 4.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2965 -210.6874 -215.5771 17.4976 2.7920 -13.1594

JOB |

Energies

Energy Value Units
SCF Done: -4280.77919553 Eh
Zero-point correction 0.408396 Eh
Thermal correction to Energy 0.445204 Eh
Thermal correction to Enthalpy 0.446148 Eh
Thermal correction to Gibbs Free Energy 0.335563 Eh
Sum of electronic and zero-point Energies -4280.370799 Eh
Sum of electronic and thermal Energies -4280.333991 Eh
Sum of electronic and thermal Enthalpies -4280.333047 Eh
Sum of electronic and thermal Free Energies -4280.443632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6337 0.2357 -1.0091 4.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2965 -210.6874 -215.5771 17.4976 2.7920 -13.1594

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