GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/KIE_110/TS_H_Cpstar_II_III TS_H_Cpstar_II_III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23685
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula:
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2016 -7.6610 -4.4409 9.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1455 -130.9688 -135.8207 6.6503 6.9330 -2.7358

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2016 -7.6610 -4.4409 9.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1455 -130.9688 -135.8207 6.6503 6.9330 -2.7358

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