/Alkenes/DFT tert-butylene

Title:	/Alkenes/DFT tert-butylene
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197846
Program:	Orca 4.2.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C3H6
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

9
/Alkenes/DFT tert-butylene
C	0.134725	-0.453517	0.000004
H	0.169868	-1.540149	0.000016
C	1.274086	0.220425	-0.000005
H	2.231267	-0.285433	-0.000002
H	1.289708	1.305105	-0.000017
C	-1.228605	0.161831	0.000001
H	-1.798696	-0.153285	-0.877122
H	-1.798687	-0.153260	0.877139
H	-1.174415	1.250773	-0.000015

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C6	1.495768
C1	C3	1.323760
C1	H2	1.087200
C3	H5	1.084792
C3	H4	1.082630
C6	H8	1.092541
C6	H7	1.092541
C6	H9	1.090290

Total SCF energy

	Value	Units
Total Energy	-117.91574454	Eh
Nuclear Repulsion	70.99935350	Eh
Electronic Energy	-188.91509804	Eh
One Electron Energy	-297.44972639	Eh
Two Electron Energy	108.53462835	Eh
Potential Energy	-235.20974927	Eh
Kinetic Energy	117.29400473	Eh
Virial Ratio	2.00530070
Dispersion correction	-0.000953924	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15791	0.99860	-0.15931
y	0.45491	-0.48321	-0.02831
z	-0.00000	0.00000	0.00000
μ [Debye]			0.41127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-117.91574454	Eh
Nuclear Repulsion	70.9993535	Eh
Zero point vibrational energy	0.08026901	Eh
Dispersion correction	-0.000953924	Eh

Report data

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