GENERAL INFO

Title: /Rotational_Barrier 4_rotTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479985
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C17H14ClF5O2S
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2164.36446610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5754 -1.8844 -0.7651 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4582 -146.1571 -164.9316 -12.0201 -7.3193 4.2643

JOB |

Energies

Energy Value Units
SCF Done: -2164.36446610 Eh


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