B

GENERAL INFO

Title:	B
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/195241
Program:	Gaussian 16 ES64L-G16RevA.03
Author:	Kojasoy, Volga
Formula:
Calculation type:	Single point Structure
Method(s):	RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.7326	2.3869	4.6725	6.4391

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-148.9034	-173.8489	-198.5026	-6.2357	3.3697	-7.0725

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.7326	2.3869	4.6725	6.4391

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-148.9035	-173.8490	-198.5027	-6.2357	3.3697	-7.0725

Report data

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