CH2_r2SCAN-3C_def2-QZVP__hess

Title:	CH2_r2SCAN-3C_def2-QZVP__hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/469579
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	CH2
Calculation type:	Single point
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H2	1.065347
C1	H3	1.065348

Total SCF energy

	Value	Units
Total Energy	-39.05411352	Eh
Nuclear Repulsion	6.20897513	Eh
Electronic Energy	-45.26308865	Eh
One Electron Energy	-64.04517815	Eh
Two Electron Energy	18.78208950	Eh
Potential Energy	-77.84826119	Eh
Kinetic Energy	38.79414767	Eh
Virial Ratio	2.00670116

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00001	0.00000	-0.00001
y	-0.00002	0.00001	-0.00001
z	-0.00000	0.00000	-0.00000
μ [Debye]			0.00003

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-39.05411352	Eh
Dispersion correction	-0.00028161	Eh
Final Single Point Energy	-39.05385802	Eh
Nuclear Repulsion	6.20897513	Eh
Zero point vibrational energy	0.01584643	Eh
<S^2>	2.015	(expected value: 2)


Total enthalpy	-39.03470693	Eh
Electronic entropy	0.00103729	Eh
Vibrational entropy	0	Eh
Rotational entropy	0.00344019	Eh
Translational entropy	0.01608942	Eh
Final entropy	0.02056691	Eh
Final Gibbs free energy	-39.05527384	Eh

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