CH_c-1_m1_53350272_hess

Title:	CH_c-1_m1_53350272_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/471786
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	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
C1	H2	1.151675

Total SCF energy

	Value	Units
Total Energy	-38.33701247	Eh
Nuclear Repulsion	2.75691096	Eh
Electronic Energy	-41.09392343	Eh
One Electron Energy	-59.11643879	Eh
Two Electron Energy	18.02251536	Eh
Potential Energy	-76.57572651	Eh
Kinetic Energy	38.23871403	Eh
Virial Ratio	2.00257065

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99682	0.50706	-0.48975
y	0.00000	-0.00000	-0.00000
z	0.00000	-0.00000	-0.00000
μ [Debye]			1.24486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-38.33701247	Eh
Dispersion correction	-0.00013904	Eh
Final Single Point Energy	-38.33677035	Eh
Nuclear Repulsion	2.75691096	Eh
Zero point vibrational energy	0.00591163	Eh


Total enthalpy	-38.32755401	Eh
Electronic entropy	0	Eh
Vibrational entropy	5.0E-8	Eh
Rotational entropy	0.00351124	Eh
Translational entropy	0.0159838	Eh
Final entropy	0.01949509	Eh
Final Gibbs free energy	-38.3470491	Eh

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