WebMO Job Summary
395373: O2N4 nitrous oxide dimer 2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ
Method
B3LYP
Stoichiometry
N
4
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-369.454198675 Hartree
ZPE
0.022544 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-369.424800 Hartree
Enthalpy
-369.423856 Hartree
Free Energy
-369.466494 Hartree
C
v
18.192 cal/mol-K
Entropy
89.739 cal/mol-K
Dipole Moment
0.1972 Debye
Server
class (396946)
CPU time
927 sec
Geometry Sequence Energies
Step
Energy (au)
0
-369.453890859
1
-369.453969147
2
-369.454090261
3
-369.454143044
4
-369.454176044
5
-369.454182084
6
-369.454183544
7
-369.454183786
8
-369.454183894
9
-369.454184401
10
-369.454187766
11
-369.454198175
12
-369.454198615
13
-369.454198675
14
-369.454198675
15
-369.454198675
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.37114
0.31258758351
b
1.60604
0.05357172795
c
1.37106
0.04573363884
Partial Charges
Atom
Symbol
Charge
1
N
0.243439
2
N
-0.038210
3
O
-0.206342
4
N
-0.101063
5
N
0.312302
6
O
-0.210126
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
21.5279
0.0021
2
A'
25.6489
0.0783
3
A'
38.8708
0.0198
4
A'
96.1352
0.0338
5
A'
608.2290
4.2827
6
A"
608.9814
3.2770
7
A'
611.9039
8.0712
8
A"
612.5335
6.0193
9
A'
1310.3049
65.7384
10
A'
1320.5609
66.0006
11
A'
2319.8069
50.8852
12
A'
2321.1674
685.6379
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW.