GENERAL INFO

Title: /fDavies_Ph fDavies_Ph_fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216522
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: -14577.9156360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8076 1.1498 -3.3979 3.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-776.0795 -792.3762 -783.2470 -11.6824 8.4629 -0.3439

JOB |

Energies

Energy Value Units
SCF Done: -14577.9156360 Eh
Zero-point correction 1.152121 Eh
Thermal correction to Energy 1.266057 Eh
Thermal correction to Enthalpy 1.267001 Eh
Thermal correction to Gibbs Free Energy 0.990843 Eh
Sum of electronic and zero-point Energies -14576.763515 Eh
Sum of electronic and thermal Energies -14576.649579 Eh
Sum of electronic and thermal Enthalpies -14576.648635 Eh
Sum of electronic and thermal Free Energies -14576.924793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8077 1.1499 -3.3979 3.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-776.0799 -792.3767 -783.2471 -11.6822 8.4629 -0.3438

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