ea_20250717_jtuhz_AlH6P_PH3_AlH3

Title:	ea_20250717_jtuhz_AlH6P_PH3_AlH3
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5839
Program:	Orca 6.0.1 - RELEASE
Author:	Andrew, Wang
Formula:	H6AlP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

8
ea_20250717_jtuhz_AlH6P_PH3_AlH3
P	-6.074990	-2.640761	-0.256191
H	-6.505719	-3.287366	-1.443767
H	-4.700088	-2.987503	-0.314388
H	-6.499025	-3.618001	0.681438
Al	-6.724420	-0.174604	0.131035
H	-6.009324	0.415957	-1.169178
H	-8.306872	-0.388475	0.103112
H	-5.999583	-0.008726	1.544439

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	H3	1.419145
P1	H4	1.419138
P1	H2	1.419141
Al5	H7	1.597083
Al5	H8	1.597065
Al5	H6	1.597084

Total SCF energy

	Value	Units
Total Energy	-586.26642982187889	Eh
Nuclear Repulsion	125.62348989359953	Eh
Electronic Energy	-711.88993959060849	Eh
One Electron Energy	-1060.78697219675746	Eh
Two Electron Energy	348.89703260614897	Eh
Potential Energy	-1176.85852058966611	Eh
Kinetic Energy	590.59209076778734	Eh
Virial Ratio	1.99267572151147

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-586.26642982	Eh
Nuclear Repulsion	125.62348989	Eh
Zero point vibrational energy	0.04626864	Eh

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