CH_BP86_def2-QZVP__hess

Title:	CH_BP86_def2-QZVP__hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/469785
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	0

Bond distances

Atom1	Atom2	Distance
C1	H2	1.120552

Total SCF energy

	Value	Units
Total Energy	-38.38291255	Eh
Nuclear Repulsion	2.83348251	Eh
Electronic Energy	-41.21639506	Eh
One Electron Energy	-56.64190924	Eh
Two Electron Energy	15.42551418	Eh
Potential Energy	-76.55129785	Eh
Kinetic Energy	38.16838531	Eh
Virial Ratio	2.00562055

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96988	0.35323	-0.61665
y	0.00000	0.00000	0.00000
z	0.00000	0.00000	0.00000
μ [Debye]			1.56740

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-38.38291255	Eh
Dispersion correction	-0.00013892	Eh
Final Single Point Energy	-38.3827135	Eh
Nuclear Repulsion	2.83348251	Eh
Zero point vibrational energy	0.00668383	Eh
<S^2>	0.753	(expected value: 0.75)


Total enthalpy	-38.372725	Eh
Electronic entropy	0.00065446	Eh
Vibrational entropy	1.0E-8	Eh
Rotational entropy	0.00345951	Eh
Translational entropy	0.0159838	Eh
Final entropy	0.02009778	Eh
Final Gibbs free energy	-38.39282277	Eh

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