CH_c-2_m2_53350274_hess

Title:	CH_c-2_m2_53350274_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/471798
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	1.231017

Total SCF energy

	Value	Units
Total Energy	-38.00783767	Eh
Nuclear Repulsion	2.57921876	Eh
Electronic Energy	-40.58705643	Eh
One Electron Energy	-61.16314459	Eh
Two Electron Energy	20.57608816	Eh
Potential Energy	-76.26740516	Eh
Kinetic Energy	38.25956749	Eh
Virial Ratio	1.99342047

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06549	0.86393	-0.20156
y	0.00000	-0.00000	-0.00000
z	0.00000	-0.00000	-0.00000
μ [Debye]			0.51232

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-38.00783767	Eh
Dispersion correction	-0.00013994	Eh
Final Single Point Energy	-38.00747458	Eh
Nuclear Repulsion	2.57921876	Eh
Zero point vibrational energy	0.00431931	Eh
<S^2>	0.752	(expected value: 0.75)


Total enthalpy	-37.99984968	Eh
Electronic entropy	0.00065446	Eh
Vibrational entropy	0.00000102	Eh
Rotational entropy	0.00363705	Eh
Translational entropy	0.0159838	Eh
Final entropy	0.02027633	Eh
Final Gibbs free energy	-38.02012601	Eh

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