GENERAL INFO

Title: gas_sp2_ts_pdpf32_c_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21303
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5551 0.2907 1.1665 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6230 -140.7595 -127.3692 1.2257 3.4031 -2.8917

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5551 0.2907 1.1665 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6230 -140.7595 -127.3693 1.2257 3.4031 -2.8917

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