WebMO Job Summary

379127: C6H13N cyclohexyl amine, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H13N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -291.224292632 Hartree
ZPE 0.188257 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -291.029067 Hartree
Enthalpy -291.028123 Hartree
Free Energy -291.066458 Hartree
Cv 27.803 cal/mol-K
Entropy 80.682 cal/mol-K
Dipole Moment 1.3537 Debye
Server batch (390311)
CPU time 1960.1 sec

Geometry Sequence Energies

Step Energy  
0 -291.147850461  
1 -291.198190815  
2 -291.216934443  
3 -291.222054901  
4 -291.223171793  
5 -291.224074310  
6 -291.224217130  
7 -291.224277807  
8 -291.224291889  
9 -291.224292632  
10 -291.224292632  
11 -291.224292632  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.23037 0.14110995414
b 2.18639 0.07293012021
c 1.58688 0.05293261914

Partial Charges

Atom Symbol Charge
1 C -0.261763  
2 C -0.255279  
3 C -0.259668  
4 C -0.262596  
5 C 0.026069  
6 C -0.248987  
7 H 0.145870  
8 H 0.116391  
9 H 0.123638  
10 N -0.711265  
11 H 0.285557  
12 H 0.289651  
13 H 0.116825  
14 H 0.120164  
15 H 0.128396  
16 H 0.130234  
17 H 0.126861  
18 H 0.129955  
19 H 0.128808  
20 H 0.131139  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 159.3633 0.3100
2 A 227.6575 6.6982
3 A 267.5351 35.2940
4 A 332.7120 1.3740
5 A 344.3912 15.0290
6 A 406.5983 0.1571
7 A 450.5269 1.8239
8 A 461.4743 1.2642
9 A 553.1551 1.1929
10 A 787.6487 2.3355
11 A 798.4608 0.1408
12 A 853.2589 3.6202
13 A 881.7694 41.5110
14 A 893.0794 18.1851
15 A 924.3963 74.6128
16 A 943.6071 46.9703
17 A 992.0732 2.2766
18 A 1040.0621 1.1345
19 A 1052.7816 9.1477
20 A 1081.9196 0.2777
21 A 1097.3752 0.0430
22 A 1123.9639 6.5577
23 A 1136.4230 7.4138
24 A 1210.9016 2.5388
25 A 1238.2915 5.4472
26 A 1292.8954 1.0402
27 A 1299.5925 3.5148
28 A 1315.6763 1.7627
29 A 1349.9022 1.5537
30 A 1381.6833 4.5993
31 A 1387.1357 1.4817
32 A 1395.0737 3.8438
33 A 1399.2972 1.2525
34 A 1402.1039 3.5730
35 A 1441.3639 3.7525
36 A 1509.1571 0.0248
37 A 1515.4843 0.4795
38 A 1517.8035 2.4304
39 A 1521.4442 9.3760
40 A 1536.8520 1.2948
41 A 1695.0095 24.8212
42 A 3002.2903 8.6178
43 A 3004.0898 13.8774
44 A 3017.1728 30.6100
45 A 3020.3377 19.3800
46 A 3022.9644 10.3197
47 A 3027.8070 64.4481
48 A 3054.7930 69.5389
49 A 3069.4830 57.7583
50 A 3070.6830 50.2501
51 A 3076.2423 84.2980
52 A 3089.9551 43.9247
53 A 3437.1601 3.8535
54 A 3522.2613 2.0363
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU