WebMO Job Summary

131004: C14H11O3N exo product (MP2), Import - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method MP2
Stoichiometry C14H11NO3
Symmetry C1
Basis 6-311+G(2d,p)
RHF Energy -815.808802094 Hartree
MP2 Energy -818.63622040266 Hartree
ZPE 0.223977 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -818.399102 Hartree
Enthalpy -818.398157 Hartree
Free Energy -818.453124 Hartree
Cv 53.410 cal/mol-K
Entropy 115.687 cal/mol-K
Dipole Moment 3.5332 Debye
Server (0)
CPU time 2503921.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -815.812180304  
1 -815.809213643  
2 -815.808562721  
3 -815.808369421  
4 -815.808746502  
5 -815.808812695  
6 -815.808802094  
7 -815.808802094  
8 -815.808802094  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.15398 0.03849262946
b 0.28430 0.00948322723
c 0.25715 0.00857760071

Partial Charges

Atom Symbol Charge
1 C 0.397017  
2 C -0.268320  
3 N 0.091140  
4 C 0.082939  
5 O -0.505382  
6 C 0.167828  
7 H 0.131812  
8 C 0.140063  
9 H 0.144877  
10 O -0.334832  
11 C 0.145269  
12 H 0.143477  
13 C -0.166099  
14 H 0.121499  
15 C -0.216286  
16 H 0.121624  
17 C 0.075417  
18 C -0.016195  
19 C -0.266954  
20 C -0.047832  
21 C -0.172053  
22 C 0.057444  
23 H 0.115420  
24 H 0.103550  
25 H 0.103376  
26 H 0.104106  
27 H 0.126259  
28 O -0.509843  
29 H 0.130679  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 40.4003 0.9807
2 A 43.4540 1.8001
3 A 80.3682 1.9993
4 A 86.2914 0.7683
5 A 136.2547 4.2182
6 A 174.4728 1.0795
7 A 213.8646 0.7736
8 A 264.0691 2.5032
9 A 270.3024 0.4882
10 A 326.8051 11.7831
11 A 406.9493 0.1405
12 A 407.8002 0.5186
13 A 431.9355 0.9585
14 A 488.4941 12.1157
15 A 510.1154 8.0357
16 A 540.9710 1.3517
17 A 600.2969 12.1791
18 A 616.3080 12.4003
19 A 622.2809 0.6072
20 A 658.1127 16.8434
21 A 666.6869 10.9893
22 A 684.5568 18.7474
23 A 717.7052 60.2478
24 A 721.9730 24.1761
25 A 754.1283 18.5714
26 A 778.7785 2.1269
27 A 818.3069 3.7527
28 A 819.3045 6.8833
29 A 829.5107 6.7551
30 A 869.5790 9.2372
31 A 884.0621 4.4359
32 A 887.3192 53.3259
33 A 906.9630 1.6411
34 A 926.9234 1.2505
35 A 928.3328 7.7038
36 A 935.2850 1.1009
37 A 939.5426 0.0032
38 A 954.9665 0.2785
39 A 957.3547 38.3743
40 A 983.9897 0.8771
41 A 1015.8782 1.0890
42 A 1020.4932 2.7903
43 A 1035.0160 18.3511
44 A 1042.6867 3.5683
45 A 1075.2148 17.3256
46 A 1101.8443 6.3638
47 A 1111.3834 9.8563
48 A 1163.0886 5.6806
49 A 1182.7901 0.2656
50 A 1194.8943 6.1024
51 A 1215.8860 170.5721
52 A 1218.7591 42.8861
53 A 1224.8149 2.6608
54 A 1226.4085 55.5518
55 A 1244.7158 5.1491
56 A 1275.1401 2.8907
57 A 1300.9703 3.0794
58 A 1304.5961 14.4102
59 A 1340.4681 1.5436
60 A 1341.1339 6.7047
61 A 1346.4360 1.6001
62 A 1411.4564 291.7035
63 A 1455.9472 0.6901
64 A 1480.3411 4.2936
65 A 1525.8769 82.4014
66 A 1587.6271 0.8226
67 A 1624.2670 2.3112
68 A 1631.8755 20.3580
69 A 1740.8634 577.5349
70 A 1799.8936 12.3395
71 A 3139.7311 2.1139
72 A 3147.7346 2.1902
73 A 3178.1694 7.6969
74 A 3181.4756 0.4715
75 A 3192.3400 0.0611
76 A 3202.5774 6.0452
77 A 3212.2214 12.4494
78 A 3221.4538 2.3052
79 A 3223.6520 1.4178
80 A 3233.3779 0.1937
81 A 3256.3720 1.9159
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON