WebMO Job Summary
200411: 4-aminophenol, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
7
NO
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-360.578960089 Hartree
MP2 Energy
-361.68119103054 Hartree
ZPE
0.121290 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-361.552560 Hartree
Enthalpy
-361.551616 Hartree
Free Energy
-361.590883 Hartree
C
v
28.683 cal/mol-K
Entropy
82.646 cal/mol-K
Dipole Moment
2.2573 Debye
Server
batch (202800)
CPU time
6183.4 sec
Geometry Sequence Energies
Step
Energy
0
-360.564316734
1
-360.578918192
2
-360.579167602
3
-360.579050689
4
-360.579000120
5
-360.578995038
6
-360.578979974
7
-360.578960089
8
-360.578960089
9
-360.578960089
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.56499
0.18562808541
b
1.47244
0.04911531163
c
1.16607
0.03889590845
Partial Charges
Atom
Symbol
Charge
1
C
-0.227365
2
C
0.382644
3
C
-0.266602
4
C
-0.232680
5
C
0.256277
6
C
-0.231641
7
H
0.199337
8
N
-0.875335
9
H
0.351155
10
H
0.351809
11
H
0.198257
12
H
0.193406
13
O
-0.770035
14
H
0.450861
15
H
0.219913
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
150.9199
2.3757
2
A
212.1520
29.3712
3
A
292.1873
129.3422
4
A
330.8283
4.1387
5
A
336.1131
4.6562
6
A
397.5829
2.0214
7
A
434.6334
7.9621
8
A
470.4871
2.9231
9
A
473.0873
1.4085
10
A
497.8798
24.6862
11
A
660.9356
0.6176
12
A
737.8766
180.1141
13
A
761.7220
112.1690
14
A
783.5150
4.2239
15
A
808.1189
29.1428
16
A
813.4178
131.4889
17
A
845.9620
2.0591
18
A
871.6290
15.1590
19
A
1042.3391
1.8148
20
A
1118.3120
10.3185
21
A
1181.8723
8.6526
22
A
1222.5131
25.8012
23
A
1225.4943
148.2243
24
A
1305.4925
89.8344
25
A
1331.7086
0.1184
26
A
1384.0627
26.8978
27
A
1487.3275
28.2351
28
A
1518.4381
22.4920
29
A
1587.7876
191.9041
30
A
1676.8871
4.3019
31
A
1702.1357
15.2866
32
A
1718.3144
43.3308
33
A
3201.2926
16.4456
34
A
3213.7178
11.2188
35
A
3219.6970
10.5494
36
A
3248.8131
3.5285
37
A
3552.3344
9.2739
38
A
3661.1172
8.4627
39
A
3761.2479
55.1313
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980)