GENERAL INFO

Title: /fDavies_Ph_correct_isomer fDavies_Ph_cis_iso_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311959
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: -14577.8790084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9845 0.1128 -4.9778 5.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-788.3097 -788.9965 -770.0521 8.5672 -5.0797 12.3031

JOB |

Energies

Energy Value Units
SCF Done: -14577.8790084 Eh
Zero-point correction 1.153989 Eh
Thermal correction to Energy 1.265804 Eh
Thermal correction to Enthalpy 1.266748 Eh
Thermal correction to Gibbs Free Energy 0.996914 Eh
Sum of electronic and zero-point Energies -14576.725019 Eh
Sum of electronic and thermal Energies -14576.613205 Eh
Sum of electronic and thermal Enthalpies -14576.612261 Eh
Sum of electronic and thermal Free Energies -14576.882094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9845 0.1128 -4.9777 5.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-788.3098 -788.9965 -770.0521 8.5671 -5.0797 12.3030

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