GENERAL INFO

Title: /Bach_eth_system Bach_eth_trans_lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216558
Program: Gaussian 16 ES64L-G16RevC.01
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: -4280.84268342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7866 2.3691 -3.4800 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3087 -200.9015 -227.0850 6.3579 1.3380 8.2229

JOB |

Energies

Energy Value Units
SCF Done: -4280.84268342 Eh
Zero-point correction 0.410632 Eh
Thermal correction to Energy 0.446832 Eh
Thermal correction to Enthalpy 0.447776 Eh
Thermal correction to Gibbs Free Energy 0.338222 Eh
Sum of electronic and zero-point Energies -4280.432052 Eh
Sum of electronic and thermal Energies -4280.395852 Eh
Sum of electronic and thermal Enthalpies -4280.394907 Eh
Sum of electronic and thermal Free Energies -4280.504461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7866 2.3691 -3.4800 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3087 -200.9015 -227.0850 6.3579 1.3379 8.2229

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