ea_20250717_2as5l_GaH6N_NH3_GaH3

Title:	ea_20250717_2as5l_GaH6N_NH3_GaH3
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5843
Program:	Orca 6.0.1 - RELEASE
Author:	Andrew, Wang
Formula:	H6GaN
Calculation type:	Geometry optimization Minimum
Method:	DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

8
ea_20250717_2as5l_GaH6N_NH3_GaH3
N	-6.091645	-2.577087	-0.245972
H	-6.460204	-2.923977	-1.133953
H	-5.076555	-2.694855	-0.266547
H	-6.456578	-3.178804	0.495284
Ga	-6.641013	-0.491534	0.081433
H	-5.943884	0.130597	-1.200021
H	-8.217210	-0.665388	0.060451
H	-5.932931	-0.288432	1.485825

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	1.022106
N1	H4	1.022106
N1	H2	1.022095
N1	Ga5	2.181406
Ga5	H7	1.585895
Ga5	H8	1.585859
Ga5	H6	1.585926

Total SCF energy

	Value	Units
Total Energy	-1982.55797506953513	Eh
Nuclear Repulsion	150.85695837453238	Eh
Electronic Energy	-2133.41492347172334	Eh
One Electron Energy	-3062.05155728580849	Eh
Two Electron Energy	928.63663381408514	Eh
Potential Energy	-3963.45834394201393	Eh
Kinetic Energy	1980.90036887247879	Eh
Virial Ratio	2.00083679433004

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1982.55797507	Eh
Nuclear Repulsion	150.85695837	Eh
Zero point vibrational energy	0.05811863	Eh

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