GENERAL INFO

Title: IP1-2a-TS-cuhfacac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195117
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7658

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0179 -3.2247 -0.8904 6.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3549 -245.0571 -220.2035 30.8424 -15.0413 -9.3838

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7658

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0179 -3.2247 -0.8904 6.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3550 -245.0570 -220.2035 30.8424 -15.0413 -9.3839

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