GENERAL INFO

Title: /fDavies_Ph fDavies_Ph_CT_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216523
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C72H53BrCl16N4O19Rh2
Calculation type: Geometry optimization TS
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: -14577.8788407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7814 1.2982 -4.9514 5.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-790.0912 -789.3703 -768.7768 4.4959 -2.2088 -18.4220

JOB |

Energies

Energy Value Units
SCF Done: -14577.8788407 Eh
Zero-point correction 1.153951 Eh
Thermal correction to Energy 1.265785 Eh
Thermal correction to Enthalpy 1.266730 Eh
Thermal correction to Gibbs Free Energy 0.997976 Eh
Sum of electronic and zero-point Energies -14576.724890 Eh
Sum of electronic and thermal Energies -14576.613055 Eh
Sum of electronic and thermal Enthalpies -14576.612111 Eh
Sum of electronic and thermal Free Energies -14576.880865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7814 1.2982 -4.9514 5.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-790.0913 -789.3703 -768.7768 4.4959 -2.2088 -18.4220

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