GENERAL INFO

Title: /Bach_iPr_system Bach_iPr_trans_lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216578
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C20H25BrO10Rh2
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: -4320.15938303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4367 0.1655 3.1406 6.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4893 -211.1329 -221.0368 -2.7599 17.0734 4.3852

JOB |

Energies

Energy Value Units
SCF Done: -4320.15938303 Eh
Zero-point correction 0.439079 Eh
Thermal correction to Energy 0.476394 Eh
Thermal correction to Enthalpy 0.477338 Eh
Thermal correction to Gibbs Free Energy 0.365284 Eh
Sum of electronic and zero-point Energies -4319.720304 Eh
Sum of electronic and thermal Energies -4319.682989 Eh
Sum of electronic and thermal Enthalpies -4319.682045 Eh
Sum of electronic and thermal Free Energies -4319.794099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4367 0.1655 3.1406 6.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4892 -211.1329 -221.0368 -2.7599 17.0734 4.3852

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