GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194401
Program: Gaussian 09 EM64L-G09RevA.02
Author: Garcia Melchor, Max
Formula: C38H39BCoN5
Calculation type: Geometry optimization TS
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1915.49048819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.5379 -3.0634 5.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3776 -239.2996 -277.0747 0.0000 -0.0000 -3.4935

JOB |

Energies

Energy Value Units
SCF Done: -1915.49048819 Eh


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