CH_CCSD(T)_aug-cc-pVQZ__hess

Title:	CH_CCSD(T)_aug-cc-pVQZ__hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/469269
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	1.120554

Total SCF energy

	Value	Units
Total Energy	-38.38291334	Eh
Nuclear Repulsion	2.83347645	Eh
Electronic Energy	-41.21638979	Eh
One Electron Energy	-56.64182148	Eh
Two Electron Energy	15.42543168	Eh
Potential Energy	-76.55131644	Eh
Kinetic Energy	38.16840310	Eh
Virial Ratio	2.00562010

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21789	0.07934	-0.13854
y	0.37883	-0.13804	0.24079
z	-0.86584	0.31543	-0.55041
μ [Debye]			1.56713

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-38.38291334	Eh
Dispersion correction	-0.00013892	Eh
Final Single Point Energy	-38.38271429	Eh
Nuclear Repulsion	2.83347645	Eh
Zero point vibrational energy	0.00668312	Eh
<S^2>	0.753	(expected value: 0.75)


Total enthalpy	-38.37272651	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	-38.39282429	Eh

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