GENERAL INFO

Title: /94 94_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476049
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BN
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: -355.338479679 Eh

Energy Value Units
HF -355.3384797 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0546 0.0031 0.5987 6.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3155 -55.9282 -56.7408 0.0093 2.0991 0.0150

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