GENERAL INFO

Title: 35B-T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215433
Program: Gaussian 09 AM64L-G09RevD.01
Author: Laconsay, Croix
Formula:
Calculation type: Single point Structure
Method(s): UwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

S^2

S**2 before annihilation = 2.0101

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0395 -3.2227 -1.1542 3.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9318 -157.2912 -148.2322 3.7379 0.4716 -1.5561

JOB |

Energies


Spin

S^2

S**2 before annihilation = 2.0101

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0395 -3.2227 -1.1542 3.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9318 -157.2912 -148.2322 3.7379 0.4716 -1.5561

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