WebMO Job Summary

395297: O2N4 nitrous oxide 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 N4O2
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -369.454771046 Hartree
ZPE 0.022627 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -369.425390 Hartree
Enthalpy -369.424446 Hartree
Free Energy -369.465227 Hartree
Cv 18.193 cal/mol-K
Entropy 85.831 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (396870)
CPU time 523 sec

Geometry Sequence Energies

Step Energy (au)  
0 -369.454517485  
1 -369.454540171  
2 -369.454683022  
3 -369.454721126  
4 -369.454749194  
5 -369.454752762  
6 -369.454757840  
7 -369.454767071  
8 -369.454770796  
9 -369.454771046  
10 -369.454771046  
11 -369.454771046  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.17361 0.30599869194
b 1.76085 0.05873563370
c 1.47729 0.04927709022

Partial Charges

Atom Symbol Charge
1 N 0.319003  
2 N -0.104625  
3 O -0.214377  
4 N -0.104625  
5 N 0.319003  
6 O -0.214377  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 27.9767 0.0314
2 BU 41.5617 0.2900
3 AG 55.8538 0.0000
4 AG 106.7943 0.0000
5 BU 607.2742 13.4688
6 BG 608.3281 0.0000
7 AG 608.4957 0.0000
8 AU 610.1246 9.1131
9 BU 1308.6632 148.4716
10 AG 1311.4013 0.0000
11 AG 2319.9714 0.0000
12 BU 2325.5182 704.2113
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII