WebMO Job Summary
226477: C4H10ON(+1) N-protonated Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
10
NO(1+)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-288.170963332 Hartree
ZPE
0.144220 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-288.018864 Hartree
Enthalpy
-288.017919 Hartree
Free Energy
-288.059043 Hartree
C
v
26.928 cal/mol-K
Entropy
86.553 cal/mol-K
Dipole Moment
4.0946 Debye
Server
batch (228990)
CPU time
268.7 sec
Geometry Sequence Energies
Step
Energy
0
-288.170962693
1
-288.170961857
2
-288.170963332
3
-288.170963332
4
-288.170963332
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.78270
0.15953369981
b
2.55644
0.08527365955
c
2.51304
0.08382599138
Partial Charges
Atom
Symbol
Charge
1
C
-0.557263
2
C
0.568995
3
N
-0.536951
4
C
-0.356051
5
H
0.227945
6
H
0.252850
7
H
0.233434
8
C
-0.356051
9
H
0.227945
10
H
0.233434
11
H
0.252850
12
H
0.403079
13
O
-0.312746
14
H
0.263142
15
H
0.227695
16
H
0.227695
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
27.1385
1.9887
2
A"
141.5550
0.3132
3
A"
198.6542
0.5145
4
A'
235.1509
1.7050
5
A"
244.7634
2.7084
6
A'
284.8014
0.1012
7
A'
312.6575
0.6261
8
A'
439.5407
4.7079
9
A"
580.1547
0.0345
10
A'
601.8402
99.0645
11
A'
610.1275
8.1418
12
A'
855.6941
34.2861
13
A'
968.2651
13.5492
14
A"
982.5171
23.9464
15
A"
1051.7498
0.5134
16
A"
1064.7278
6.0940
17
A'
1128.2313
79.6737
18
A"
1151.6091
5.8395
19
A'
1181.7363
47.9714
20
A'
1255.2901
8.3419
21
A'
1374.0569
64.4956
22
A'
1422.3632
36.9743
23
A"
1428.1794
14.4471
24
A"
1454.4773
3.5751
25
A'
1479.5701
6.1018
26
A'
1483.6350
17.4094
27
A"
1492.6718
22.8673
28
A"
1509.0449
0.0278
29
A"
1509.7091
16.5953
30
A'
1527.0714
35.5927
31
A'
1530.6611
46.6108
32
A'
1955.7571
139.8687
33
A'
3055.3191
7.5430
34
A"
3101.0661
0.9570
35
A'
3102.7796
0.6806
36
A"
3116.1890
0.4931
37
A'
3188.1318
3.6523
38
A"
3195.0344
0.1875
39
A'
3196.5761
0.0075
40
A"
3211.0362
0.0824
41
A'
3212.8244
1.3985
42
A'
3442.7202
36.9382
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU.