WebMO Job Summary

391236: H5ON water ammonia dimer, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry H5NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -133.05731699 Hartree
ZPE 0.059208 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -132.992299 Hartree
Enthalpy -132.991355 Hartree
Free Energy -133.025935 Hartree
Cv 15.933 cal/mol-K
Entropy 72.779 cal/mol-K
Dipole Moment 3.7557 Debye
Server class (392814)
CPU time 733.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -132.929148394  
1 -132.982160669  
2 -133.017208333  
3 -133.036836215  
4 -133.044853696  
5 -133.049610913  
6 -133.054394072  
7 -133.055484376  
8 -133.055656666  
9 -133.056164239  
10 -133.056258235  
11 -133.057027288  
12 -133.057132835  
13 -133.057175674  
14 -133.057206736  
15 -133.057179633  
16 -133.057235468  
17 -133.057267019  
18 -133.057289213  
19 -133.057302492  
20 -133.057314398  
21 -133.057315977  
22 -133.057316665  
23 -133.057316990  
24 -133.057316990  
25 -133.057316990  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 147.75575 4.92860130591
b 6.42161 0.21420185294
c 6.36348 0.21226284485

Partial Charges

Atom Symbol Charge
1 N -0.750114  
2 H 0.241718  
3 H 0.242970  
4 H 0.250335  
5 O -0.628923  
6 H 0.389830  
7 H 0.254184  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 15.5675 88.2077
2 A 181.1771 28.7526
3 A 197.3830 38.3917
4 A 212.8953 31.8411
5 A 475.3185 100.3222
6 A 745.2896 135.7536
7 A 1100.2645 163.4820
8 A 1650.4790 74.9984
9 A 1668.6205 23.6614
10 A 1674.4226 1.1649
11 A 3470.1924 2.1836
12 A 3543.5962 667.7947
13 A 3584.6669 11.9241
14 A 3588.3664 10.7080
15 A 3881.2614 56.7242
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN