GENERAL INFO

Title: W7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195177
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 = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6528 3.8784 -0.5112 6.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6316 -189.1581 -174.8641 -0.4875 0.6417 2.7659

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6528 3.8784 -0.5112 6.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6316 -189.1582 -174.8641 -0.4875 0.6417 2.7660

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