WebMO Job Summary
385115: C7H7O(-1) para-cresolate Cs, Optimize + Vib Freq - Gaussian
Raw Output
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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
7
H
7
O(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-346.327242741 Hartree
ZPE
0.117051 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-346.203030 Hartree
Enthalpy
-346.202086 Hartree
Free Energy
-346.242191 Hartree
C
v
26.677 cal/mol-K
Entropy
84.408 cal/mol-K
Dipole Moment
6.6890 Debye
Server
class (386698)
CPU time
1604.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-346.327241456
1
-346.327242182
2
-346.327242741
3
-346.327242741
4
-346.327242741
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.57810
0.18606538794
b
1.48199
0.04943386534
c
1.17958
0.03934655354
Partial Charges
Atom
Symbol
Charge
1
C
-0.583707
2
C
0.903631
3
C
-0.472900
4
C
0.069383
5
C
-0.209291
6
C
0.069383
7
C
-0.472900
8
H
0.027099
9
H
0.037531
10
O
-0.701911
11
H
0.037531
12
H
0.027099
13
H
0.089342
14
H
0.090368
15
H
0.089342
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
41.6867
0.1628
2
A'
124.4227
0.5802
3
A'
269.6119
5.2851
4
A"
306.6136
0.0113
5
A"
429.4644
0.0045
6
A"
458.6234
0.8182
7
A'
466.2815
11.0180
8
A'
496.6374
19.0903
9
A"
645.4717
0.3682
10
A'
698.1228
5.2525
11
A'
750.0073
18.2480
12
A"
785.8998
0.1489
13
A'
828.9501
24.8266
14
A'
830.3429
33.3413
15
A'
909.2523
0.1551
16
A"
925.5574
0.0084
17
A"
985.8620
0.2346
18
A'
995.8829
15.0522
19
A'
1049.9813
17.4912
20
A"
1109.9096
14.6844
21
A'
1173.0269
34.4917
22
A'
1220.2204
5.4586
23
A"
1241.1424
8.3694
24
A"
1320.2803
18.3026
25
A'
1397.6591
62.0597
26
A'
1403.3997
83.7522
27
A"
1443.6320
18.7823
28
A'
1478.5668
8.0877
29
A"
1491.9478
0.7798
30
A"
1533.6901
32.5045
31
A'
1543.9819
407.4145
32
A'
1624.8685
262.9928
33
A'
2938.5917
189.2385
34
A'
2999.7416
83.0746
35
A"
3035.9875
37.0098
36
A"
3076.5743
74.6401
37
A'
3080.1420
70.5703
38
A"
3131.9454
96.3892
39
A'
3135.6770
14.7977
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL