/hia frq_bEt3

Title:	/hia frq_bEt3
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4525
Program:	Orca 5.0.2 - RELEASE
Author:	Martins, Frederico
Formula:	C6H15B
Calculation type:	Single point
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

22
/hia frq_bEt3
B	-0.187328	-0.095187	-0.187799
C	-0.617903	0.489513	1.217237
H	-0.155670	1.488488	1.333025
H	-1.707719	0.634352	1.303634
C	-0.123207	-0.404058	2.379697
H	0.967531	-0.542549	2.342392
H	-0.583199	-1.402874	2.339482
H	-0.370504	0.034177	3.358177
C	-1.288990	-0.623337	-1.189902
H	-2.037816	0.177400	-1.338029
H	-0.886071	-0.870745	-2.185688
C	-2.019229	-1.859706	-0.611589
H	-2.479787	-1.633512	0.361538
H	-1.325544	-2.700520	-0.460198
H	-2.816573	-2.207163	-1.285415
C	1.344399	-0.156701	-0.567734
H	1.466495	0.624137	-1.348314
H	1.996462	0.155257	0.265292
C	1.834383	-1.499099	-1.145469
H	1.223077	-1.817402	-2.002787
H	1.779280	-2.296930	-0.389597
H	2.879010	-1.439982	-1.486298

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	C2	1.581580
B1	C9	1.580130
B1	C16	1.579342
C2	C5	1.547419
C2	H3	1.106805
C2	H4	1.102788
C5	H7	1.100383
C5	H8	1.100286
C5	H6	1.100128
C9	C12	1.548000
C9	H10	1.106283
C9	H11	1.102336
C12	H14	1.100494
C12	H15	1.100239
C12	H13	1.100115
C16	C19	1.541394
C16	H17	1.110820
C16	H18	1.102922
C19	H21	1.100415
C19	H22	1.100411
C19	H20	1.100003

Solvation input


CPCM Dielectric	-0.00138829Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
B	2.3040
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-262.60831235	Eh
Nuclear Repulsion	299.92993552	Eh
Electronic Energy	-562.53824787	Eh
One Electron Energy	-945.77258958	Eh
Two Electron Energy	383.23434170	Eh
Potential Energy	-523.68633674	Eh
Kinetic Energy	261.07802438	Eh
Virial Ratio	2.00586142

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19440	-0.20061	-0.00622
y	-2.62483	2.67021	0.04539
z	0.93035	-0.94144	-0.01109
μ [Debye]			0.11980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-262.60831235	Eh
Final Single Point Energy	-262.63128493
CPCM Dielectric	-0.00138829	Eh
Nuclear Repulsion	299.92993552	Eh
Zero point vibrational energy	0.19354499	Eh


Total enthalpy	-262.42679607	Eh
Final Gibbs free energy	-262.47208703	Eh

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