WebMO Job Summary

324309: Tert-Butyl Formate, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H10O2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -347.007932187 Hartree
ZPE 0.146780 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -346.853744 Hartree
Enthalpy -346.852800 Hartree
Free Energy -346.891936 Hartree
Cv 27.927 cal/mol-K
Entropy 82.370 cal/mol-K
Dipole Moment 2.4163 Debye
Server batch (332063)
CPU time 392.3 sec

Geometry Sequence Energies

Step Energy  
0 -346.956395871  
1 -346.985987826  
2 -347.005029030  
3 -347.006994075  
4 -347.007866035  
5 -347.007924063  
6 -347.007931731  
7 -347.007932187  
8 -347.007932187  
9 -347.007932187  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.04139 0.13480625987
b 1.90997 0.06370974149
c 1.82179 0.06076837330

Partial Charges

Atom Symbol Charge
1 C 0.283897  
2 C -0.442627  
3 H 0.168115  
4 H 0.168115  
5 H 0.136773  
6 C -0.440199  
7 H 0.156762  
8 H 0.147070  
9 H 0.155867  
10 C -0.440199  
11 H 0.156762  
12 H 0.155867  
13 H 0.147070  
14 O -0.441850  
15 C 0.380260  
16 O -0.419421  
17 H 0.127741  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -70.9482 1.2537
2 A" 217.6025 7.0394
3 A" 229.8230 2.1448
4 A' 239.1524 7.3897
5 A' 282.2879 1.9000
6 A' 307.3755 0.0648
7 A" 319.7269 0.0681
8 A" 352.9391 2.4773
9 A' 412.3312 0.2668
10 A' 434.2313 1.9064
11 A" 470.2018 8.7072
12 A' 684.1738 6.1512
13 A' 802.5642 19.6278
14 A' 837.7628 9.0301
15 A" 934.1128 0.0604
16 A' 935.9795 0.7700
17 A" 982.3562 0.0050
18 A" 1033.4420 0.6254
19 A" 1066.8819 0.9212
20 A' 1073.7983 6.7105
21 A' 1209.0018 312.3607
22 A' 1247.9088 161.9769
23 A" 1282.1793 18.9742
24 A' 1292.8447 16.8956
25 A" 1427.9463 10.2375
26 A' 1435.4947 11.5788
27 A' 1441.1248 0.2758
28 A' 1461.9265 7.6917
29 A" 1502.7546 0.0539
30 A' 1507.7302 1.3038
31 A" 1515.5246 0.1648
32 A' 1527.5233 4.2633
33 A" 1531.4464 2.7888
34 A' 1544.4270 8.3903
35 A' 1823.9840 347.4681
36 A' 3032.2456 95.7022
37 A" 3055.9269 18.2863
38 A' 3058.1396 8.7654
39 A' 3066.1004 18.5968
40 A" 3127.5086 7.6334
41 A' 3130.4752 19.4489
42 A" 3133.9407 6.5544
43 A' 3138.4952 39.7154
44 A' 3143.3183 33.2818
45 A" 3174.3958 14.9639
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS