GENERAL INFO

Title: TS_AB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304916
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C112H95F14N3O8P2S2
Calculation type: Geometry optimization TS
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -7963.59367270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6325 -2.7595 -1.2068 7.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-776.9363 -797.3649 -847.2645 5.5525 27.6366 21.5397

JOB |

Energies

Energy Value Units
SCF Done: -7963.59367270 Eh


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