GENERAL INFO

Title: /141 141_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477058
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H14BN2
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -714.348399187 Eh

Energy Value Units
HF -714.3483992 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.8808 -2.0096 3.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3896 -98.8897 -112.1231 0.0000 -0.0003 -5.9116

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