GENERAL INFO

Title: /fDavies_Ph fDavies_Ph_cis_lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216524
Program: Gaussian 16 ES64L-G16RevB.01
Author: Guo, Wentao
Formula: C72H53BrCl16N4O19Rh2
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: -14577.9435546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2984 1.9876 -1.5912 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-781.5853 -799.0587 -783.0678 5.7487 3.0559 -4.6447

JOB |

Energies

Energy Value Units
SCF Done: -14577.9435546 Eh
Zero-point correction 1.157933 Eh
Thermal correction to Energy 1.269551 Eh
Thermal correction to Enthalpy 1.270495 Eh
Thermal correction to Gibbs Free Energy 1.002378 Eh
Sum of electronic and zero-point Energies -14576.785622 Eh
Sum of electronic and thermal Energies -14576.674004 Eh
Sum of electronic and thermal Enthalpies -14576.673060 Eh
Sum of electronic and thermal Free Energies -14576.941177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2984 1.9876 -1.5912 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-781.5853 -799.0589 -783.0679 5.7487 3.0559 -4.6447

Report data Creative Commons License
This HTML file Creative Commons License