WebMO Job Summary
262218: C4H11OB BH3/THF (half-chair), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
4
H
11
BO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-259.176892383 Hartree
ZPE
0.149130 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-259.020794 Hartree
Enthalpy
-259.019850 Hartree
Free Energy
-259.058628 Hartree
C
v
25.293 cal/mol-K
Entropy
81.616 cal/mol-K
Dipole Moment
5.6563 Debye
Server
class (263163)
CPU time
3775.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-259.151866328
1
-259.172628162
2
-259.175800435
3
-259.176487935
4
-259.176786696
5
-259.176837388
6
-259.176863929
7
-259.176872120
8
-259.176883118
9
-259.176888952
10
-259.176891929
11
-259.176892383
12
-259.176892383
13
-259.176892383
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.44357
0.21493435969
b
3.03137
0.10111561913
c
2.28504
0.07622073001
Partial Charges
Atom
Symbol
Charge
1
C
-0.219127
2
C
-0.249699
3
C
-0.006568
4
O
-0.387026
5
C
-0.008203
6
H
0.151626
7
H
0.128727
8
B
0.079505
9
H
-0.084475
10
H
-0.086816
11
H
-0.080001
12
H
0.143381
13
H
0.145827
14
H
0.121008
15
H
0.116611
16
H
0.122056
17
H
0.113173
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
45.7489
5.0658
2
A
177.8544
1.1801
3
A
199.7302
2.5508
4
A
267.0518
8.8056
5
A
274.9447
2.2047
6
A
429.5841
20.2024
7
A
589.9767
1.0045
8
A
728.1321
24.1947
9
A
832.6036
9.0619
10
A
857.3575
8.6799
11
A
870.5304
147.7834
12
A
896.6422
1.6924
13
A
920.0971
7.5212
14
A
931.4777
15.3706
15
A
952.4931
7.7081
16
A
986.8287
0.7573
17
A
1052.2853
18.9347
18
A
1073.7951
83.2955
19
A
1162.7940
5.9943
20
A
1186.9611
8.2320
21
A
1190.1526
7.2244
22
A
1198.2427
113.4171
23
A
1203.8220
8.7942
24
A
1220.5930
5.2536
25
A
1248.6023
1.7353
26
A
1274.6146
6.6923
27
A
1333.4940
0.2260
28
A
1347.6992
1.4642
29
A
1377.3795
5.0532
30
A
1397.5556
0.6120
31
A
1493.9242
4.6291
32
A
1503.8947
5.8607
33
A
1518.1271
1.7162
34
A
1531.5097
1.9146
35
A
2437.5864
100.6188
36
A
2501.2179
202.6881
37
A
2531.1990
201.9580
38
A
3044.5020
17.8529
39
A
3053.5886
15.9326
40
A
3057.8941
19.1193
41
A
3079.1712
19.1193
42
A
3098.9459
10.4515
43
A
3108.3403
18.2128
44
A
3132.8844
12.7988
45
A
3138.8781
11.8545
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM."