CH2_B2PLYP_def2-QZVP__hess

Title:	CH2_B2PLYP_def2-QZVP__hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/469434
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	3
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H2	1.075609
C1	H3	1.075519

Total SCF energy

	Value	Units
Total Energy	-39.06330250	Eh
Nuclear Repulsion	6.17176838	Eh
Electronic Energy	-45.23507088	Eh
One Electron Energy	-63.96513320	Eh
Two Electron Energy	18.73006232	Eh
Potential Energy	-77.86865694	Eh
Kinetic Energy	38.80535444	Eh
Virial Ratio	2.00664723

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23904	-0.14421	0.09483
y	0.17261	-0.10406	0.06855
z	-0.61557	0.37128	-0.24429
μ [Debye]			0.68848

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-39.0633025	Eh
Dispersion correction	-0.00028298	Eh
Final Single Point Energy	-39.06302412	Eh
Nuclear Repulsion	6.17176838	Eh
Zero point vibrational energy	0.01785398	Eh
<S^2>	2.007	(expected value: 2)


Total enthalpy	-39.04136978	Eh
Electronic entropy	0.00103729	Eh
Vibrational entropy	0.000028	Eh
Rotational entropy	0.00501385	Eh
Translational entropy	0.01608942	Eh
Final entropy	0.02216856	Eh
Final Gibbs free energy	-39.06353834	Eh

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