ea_20250717_4z6j0_AlH6N_NH3_AlH3

Title:	ea_20250717_4z6j0_AlH6N_NH3_AlH3
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5842
Program:	Orca 6.0.1 - RELEASE
Author:	Andrew, Wang
Formula:	H6AlN
Calculation type:	Geometry optimization Minimum
Method:	DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

8
ea_20250717_4z6j0_AlH6N_NH3_AlH3
N	-6.100977	-2.541661	-0.240443
H	-6.468029	-2.894311	-1.128461
H	-5.085106	-2.665030	-0.262303
H	-6.463705	-3.148639	0.499622
Al	-6.627086	-0.544466	0.073122
H	-5.931406	0.109751	-1.214089
H	-8.222953	-0.692308	0.056012
H	-5.920758	-0.312816	1.493042

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H3	1.023568
N1	H4	1.023567
N1	H2	1.023555
N1	Al5	2.088995
Al5	H7	1.602792
Al5	H8	1.602727
Al5	H6	1.602773

Total SCF energy

	Value	Units
Total Energy	-300.37554218059597	Eh
Nuclear Repulsion	74.39084460826882	Eh
Electronic Energy	-374.76638513536261	Eh
One Electron Energy	-562.65769959718216	Eh
Two Electron Energy	187.89131446181958	Eh
Potential Energy	-601.53264274954654	Eh
Kinetic Energy	301.15710056895057	Eh
Virial Ratio	1.99740481500560

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-300.37554218	Eh
Nuclear Repulsion	74.39084461	Eh
Zero point vibrational energy	0.05854045	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License