CH_c+2_m2_53350278_hess

Title:	CH_c+2_m2_53350278_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/471801
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	CH
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO


Multiplicity	2
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	H2	1.404709

Total SCF energy

	Value	Units
Total Energy	-37.10976322	Eh
Nuclear Repulsion	2.26030120	Eh
Electronic Energy	-39.37006443	Eh
One Electron Energy	-49.31996233	Eh
Two Electron Energy	9.94989790	Eh
Potential Energy	-74.11773553	Eh
Kinetic Energy	37.00797230	Eh
Virial Ratio	2.00275051

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21583	0.16348	-1.05235
y	0.00000	0.00000	0.00000
z	0.00000	0.00000	0.00000
μ [Debye]			2.67485

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-37.10976322	Eh
Dispersion correction	-0.00016629	Eh
Final Single Point Energy	-37.10912652	Eh
Nuclear Repulsion	2.2603012	Eh
Zero point vibrational energy	0.00168699	Eh
<S^2>	0.755	(expected value: 0.75)


Total enthalpy	-37.10403745	Eh
Electronic entropy	0.00065446	Eh
Vibrational entropy	0.00012438	Eh
Rotational entropy	0.00388629	Eh
Translational entropy	0.0159838	Eh
Final entropy	0.02064893	Eh
Final Gibbs free energy	-37.12468639	Eh

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