GENERAL INFO

Title: /fDavies_Ph fDavies_Ph_TA_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216520
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C72H53BrCl16N4O19Rh2
Calculation type: Single point Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -14577.8430934 Eh
Zero-point correction 1.151324 Eh
Thermal correction to Energy 1.263033 Eh
Thermal correction to Enthalpy 1.263977 Eh
Thermal correction to Gibbs Free Energy 0.995542 Eh
Sum of electronic and zero-point Energies -14576.691769 Eh
Sum of electronic and thermal Energies -14576.580061 Eh
Sum of electronic and thermal Enthalpies -14576.579117 Eh
Sum of electronic and thermal Free Energies -14576.847551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6696 4.3477 -4.9263 7.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-778.3217 -790.3597 -781.9378 3.7004 8.4614 -19.2704

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