ea_20250717_zxih4_GaH6P_PH3_GaH3

Title:	ea_20250717_zxih4_GaH6P_PH3_GaH3
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5832
Program:	Orca 6.0.1 - RELEASE
Author:	Andrew, Wang
Formula:	H6GaP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

8
ea_20250717_zxih4_GaH6P_PH3_GaH3
P	-6.072899	-2.648388	-0.257277
H	-6.499496	-3.303578	-1.442476
H	-4.699919	-3.005175	-0.317317
H	-6.492521	-3.633407	0.675250
Ga	-6.730217	-0.152535	0.134533
H	-6.019476	0.423613	-1.154700
H	-8.295332	-0.373301	0.105275
H	-6.010160	0.003292	1.533213

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	1.419851
P1	H4	1.419842
P1	H2	1.419844
Ga5	H7	1.580879
Ga5	H8	1.580845
Ga5	H6	1.580892

Total SCF energy

	Value	Units
Total Energy	-2268.48395615787740	Eh
Nuclear Repulsion	248.18731117721046	Eh
Electronic Energy	-2516.67124462974061	Eh
One Electron Energy	-3650.70162289487735	Eh
Two Electron Energy	1134.03037826513673	Eh
Potential Energy	-4538.46383059969776	Eh
Kinetic Energy	2269.97987444182036	Eh
Virial Ratio	1.99934099931863

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2268.48395616	Eh
Nuclear Repulsion	248.18731118	Eh
Zero point vibrational energy	0.04608597	Eh

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