GENERAL INFO

Title: /fDavies_Ph_correct_isomer fDavies_Ph_cis_iso_lac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311960
Program: Gaussian 16 ES64L-G16RevC.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: -14577.9351246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4735 1.3322 -2.2265 4.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-780.9278 -803.0317 -778.4123 11.4627 6.1196 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -14577.9351246 Eh
Zero-point correction 1.157772 Eh
Thermal correction to Energy 1.269322 Eh
Thermal correction to Enthalpy 1.270266 Eh
Thermal correction to Gibbs Free Energy 1.003036 Eh
Sum of electronic and zero-point Energies -14576.777352 Eh
Sum of electronic and thermal Energies -14576.665803 Eh
Sum of electronic and thermal Enthalpies -14576.664859 Eh
Sum of electronic and thermal Free Energies -14576.932089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4735 1.3322 -2.2265 4.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-780.9278 -803.0318 -778.4123 11.4627 6.1196 -0.0002

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