geometry_CH2_CCSDT_cc-pVtz_hess

Title:	geometry_CH2_CCSDT_cc-pVtz_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/471652
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	CH2
Calculation type:	Single point Minimum
Method:	CCSD(T)

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	1.078367
C1	H3	1.078339

Total SCF energy

	Value	Units
Total Energy	-38.93778206	Eh
Nuclear Repulsion	6.15581326	Eh
Electronic Energy	-45.09359532	Eh
One Electron Energy	-63.91590554	Eh
Two Electron Energy	18.82231022	Eh
Potential Energy	-77.83776754	Eh
Kinetic Energy	38.89998547	Eh
Virial Ratio	2.00097164
CCSD Energy	-39.07452968	Eh
T1 diagnostic	0.009881628

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MDCI

	NUC	ELEC	TOTAL
x	0.23964	-0.15411	0.08552
y	0.17308	-0.11129	0.06180
z	-0.61727	0.39695	-0.22031
μ [Debye]			0.62091

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-38.93778206	Eh
Final Single Point Energy	-39.07792077	Eh
Nuclear Repulsion	6.15581326	Eh
Zero point vibrational energy	0.01733632	Eh
<S^2>	2.016	(expected value: 2)
CCSD Energy	-39.07452968	Eh


Total enthalpy	-39.05678339	Eh
Electronic entropy	0.00103729	Eh
Vibrational entropy	0.00002886	Eh
Rotational entropy	0.00502129	Eh
Translational entropy	0.01608942	Eh
Final entropy	0.02217686	Eh
Final Gibbs free energy	-39.07896024	Eh

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