CH2_c+1_m2_53350284_hess

Title:	CH2_c+1_m2_53350284_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/471759
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	CH2
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	1

Bond distances

Atom1	Atom2	Distance
C1	H2	1.090006
C1	H3	1.089929

Total SCF energy

	Value	Units
Total Energy	-38.67471624	Eh
Nuclear Repulsion	6.08440289	Eh
Electronic Energy	-44.75911913	Eh
One Electron Energy	-60.52261688	Eh
Two Electron Energy	15.76349775	Eh
Potential Energy	-77.14644043	Eh
Kinetic Energy	38.47172419	Eh
Virial Ratio	2.00527640

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21035	-0.10455	0.10580
y	0.15190	-0.07558	0.07632
z	-0.54173	0.26913	-0.27260
μ [Debye]			0.76815

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-38.67471624	Eh
Dispersion correction	-0.00028248	Eh
Final Single Point Energy	-38.67440203	Eh
Nuclear Repulsion	6.08440289	Eh
Zero point vibrational energy	0.01705259	Eh
<S^2>	0.752	(expected value: 0.75)


Total enthalpy	-38.65353154	Eh
Electronic entropy	0.00065446	Eh
Vibrational entropy	0.00004991	Eh
Rotational entropy	0.00494196	Eh
Translational entropy	0.01608942	Eh
Final entropy	0.02173575	Eh
Final Gibbs free energy	-38.67526728	Eh

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