WebMO Job Summary
124355: 11. Methyl benzoate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-460.076329369 Hartree
ZPE
0.144666 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-459.923025 Hartree
Enthalpy
-459.922080 Hartree
Free Energy
-459.965773 Hartree
C
v
32.052 cal/mol-K
Entropy
91.959 cal/mol-K
Dipole Moment
1.9064 Debye
Server
batch (126794)
CPU time
8705.1 sec
Geometry Sequence Energies
Step
Energy
0
-460.076018013
1
-460.076286544
2
-460.076327833
3
-460.076329369
4
-460.076329369
5
-460.076329369
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.57076
0.11910773286
b
0.84800
0.02828623527
c
0.68822
0.02295654816
Partial Charges
Atom
Symbol
Charge
1
C
-0.237065
2
O
-0.302328
3
C
0.291437
4
C
0.509300
5
C
-0.158667
6
C
-0.264414
7
C
-0.098428
8
C
-0.250163
9
C
-0.214225
10
H
0.153914
11
H
0.127594
12
H
0.128878
13
H
0.129033
14
H
0.161683
15
O
-0.472997
16
H
0.158055
17
H
0.169196
18
H
0.169196
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
58.2428
1.9974
2
A"
110.1966
1.6534
3
A'
169.0499
1.9694
4
A"
192.3249
0.1357
5
A"
209.0567
1.9604
6
A'
341.8105
16.2495
7
A'
362.6994
0.4428
8
A"
413.3365
0.0381
9
A"
454.3812
0.6612
10
A'
489.6192
4.9296
11
A'
632.6264
0.4334
12
A'
694.4670
7.2872
13
A"
706.9837
10.2553
14
A"
731.2542
95.8293
15
A"
836.0640
0.8369
16
A'
852.0445
7.6978
17
A"
870.6615
0.0009
18
A"
972.2048
0.7527
19
A"
1007.9515
0.2403
20
A'
1024.6972
3.5341
21
A"
1028.7104
0.1210
22
A'
1031.9263
6.5163
23
A'
1061.2543
14.0243
24
A'
1106.7046
11.6320
25
A'
1164.3093
71.7938
26
A'
1181.2717
1.3782
27
A"
1192.7754
1.2462
28
A'
1196.2395
37.4267
29
A'
1233.1402
33.3467
30
A'
1326.9143
336.4829
31
A'
1342.2925
125.1860
32
A'
1346.3723
63.8954
33
A'
1485.7106
26.3156
34
A"
1496.6561
10.2201
35
A'
1499.8139
21.7855
36
A'
1510.0475
10.9635
37
A'
1542.6509
3.2204
38
A'
1665.1007
4.1814
39
A'
1678.2605
13.0009
40
A'
1827.8119
291.7040
41
A'
3089.6229
29.8823
42
A"
3172.3625
10.9743
43
A'
3177.7793
2.6593
44
A'
3185.2874
6.3728
45
A'
3192.4698
1.9637
46
A'
3205.0997
1.7658
47
A'
3210.9296
0.5736
48
A'
3219.9864
8.0976
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"