geometry_CH3_MP2_def2-SVP__hess

Title:	geometry_CH3_MP2_def2-SVP__hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/469901
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	CH3
Calculation type:	Single point Minimum
Method:	MP2

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	1.084932
C1	H4	1.084937
C1	H3	1.085049

Total SCF energy

	Value	Units
Total Energy	-39.53299919	Eh
Nuclear Repulsion	9.62397757	Eh
Electronic Energy	-49.15697676	Eh
One Electron Energy	-71.41126494	Eh
Two Electron Energy	22.25428818	Eh
Potential Energy	-78.80145782	Eh
Kinetic Energy	39.26845863	Eh
Virial Ratio	2.00673672

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MP2 RELAXED

	NUC	ELEC	TOTAL
x	0.00151	-0.00113	0.00038
y	-0.00369	0.00243	-0.00126
z	-0.00146	0.00054	-0.00092
μ [Debye]			0.00408

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-39.53299919	Eh
Final Single Point Energy	-39.66245277	Eh
Nuclear Repulsion	9.62397757	Eh
Zero point vibrational energy	0.03026508	Eh
<S^2>	0.761	(expected value: 0.75)


Total enthalpy	-39.62806764	Eh
Electronic entropy	0.00065446	Eh
Vibrational entropy	0.00051181	Eh
Rotational entropy	0.00665389	Eh
Translational entropy	0.01618771	Eh
Final entropy	0.02400787	Eh
Final Gibbs free energy	-39.65207551	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License