WebMO Job Summary
567374: 6. 4-Aminophenyl acetate (C8H9O2N), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
9
NO
2
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-515.463400236 Hartree
ZPE
0.160311 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-515.292836 Hartree
Enthalpy
-515.291892 Hartree
Free Energy
-515.339446 Hartree
C
v
38.398 cal/mol-K
Entropy
100.085 cal/mol-K
Dipole Moment
2.6178 Debye
Server
chem344 (2213798)
CPU time
60782.5 sec
Geometry Sequence Energies
Step
Energy
0
-515.456118708
1
-515.462980904
2
-515.463304894
3
-515.463309335
4
-515.463269767
5
-515.463375440
6
-515.463379836
7
-515.463386729
8
-515.463389952
9
-515.463392917
10
-515.463394196
11
-515.463396510
12
-515.463399506
13
-515.463399504
14
-515.463396983
15
-515.463400231
16
-515.463399819
17
-515.463400292
18
-515.463400236
19
-515.463400236
20
-515.463400236
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.59502
0.11991695935
b
0.57424
0.01915458460
c
0.52030
0.01735533987
Partial Charges
Atom
Symbol
Charge
1
C
-0.340014
2
C
0.297021
3
O
-0.252966
4
C
0.181037
5
C
-0.127300
6
C
-0.155674
7
C
0.223396
8
C
-0.152120
9
C
-0.128351
10
H
0.124328
11
H
0.095452
12
N
-0.420792
13
H
0.182732
14
H
0.183360
15
H
0.096167
16
H
0.114071
17
O
-0.309593
18
H
0.129882
19
H
0.128039
20
H
0.131322
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
42.4106
0.4504
2
A
73.3741
4.3518
3
A
108.9325
2.9090
4
A
132.5230
0.0995
5
A
197.5142
4.9007
6
A
279.2431
19.2978
7
A
320.4834
1.1959
8
A
334.9959
1.5706
9
A
381.1257
5.2121
10
A
429.3327
0.3597
11
A
434.9484
2.1599
12
A
507.9789
11.7908
13
A
531.2433
80.7608
14
A
606.6517
28.3477
15
A
614.8687
234.0616
16
A
650.4758
14.2149
17
A
667.5818
21.6364
18
A
738.6166
5.0777
19
A
801.6972
5.0580
20
A
844.7396
0.6382
21
A
858.8825
27.4875
22
A
881.8088
37.6927
23
A
951.6516
23.4274
24
A
981.9136
6.8044
25
A
990.2126
0.5076
26
A
1030.8391
18.8220
27
A
1040.7897
33.2565
28
A
1073.5558
6.2946
29
A
1097.1454
2.9342
30
A
1148.0966
11.4168
31
A
1193.8537
1.9062
32
A
1258.1309
70.8621
33
A
1271.6114
678.8557
34
A
1326.4473
12.9465
35
A
1328.9696
3.0671
36
A
1351.6199
11.9440
37
A
1408.7409
108.2312
38
A
1477.7281
14.6448
39
A
1483.7037
8.1588
40
A
1491.2254
0.7696
41
A
1567.7602
199.5968
42
A
1651.1562
68.0517
43
A
1672.3120
2.2713
44
A
1701.6871
37.3798
45
A
1876.9803
239.2942
46
A
3084.0298
0.4572
47
A
3153.9162
1.6283
48
A
3193.5795
10.5381
49
A
3196.8629
3.9966
50
A
3197.5425
10.1658
51
A
3224.9709
2.0899
52
A
3233.4606
0.6956
53
A
3583.4849
29.1387
54
A
3684.9361
19.8452
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609