WebMO Job Summary
387889: C2H7N ethylamine anti, 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
Method
B3LYP
Stoichiometry
C
2
H
7
N
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-135.224238096 Hartree
ZPE
0.092287 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-135.127523 Hartree
Enthalpy
-135.126579 Hartree
Free Energy
-135.157468 Hartree
C
v
14.395 cal/mol-K
Entropy
65.013 cal/mol-K
Dipole Moment
1.3553 Debye
Server
class (389468)
CPU time
350.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-135.224035280
1
-135.224220657
2
-135.224237405
3
-135.224238096
4
-135.224238096
5
-135.224238096
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
32.11986
1.07140320388
b
8.68461
0.28968740768
c
7.77242
0.25926002448
Partial Charges
Atom
Symbol
Charge
1
C
-0.390624
2
C
-0.068381
3
N
-0.472886
4
H
0.202299
5
H
0.113341
6
H
0.108062
7
H
0.108062
8
H
0.098915
9
H
0.098915
10
H
0.202299
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
247.0699
20.7037
2
A"
277.7144
27.0564
3
A'
401.6285
7.2973
4
A"
780.0728
0.9543
5
A'
838.7876
140.3803
6
A'
890.0836
35.7715
7
A"
1007.5162
0.8427
8
A'
1053.5289
28.3406
9
A'
1141.9035
9.7050
10
A"
1270.5387
0.0432
11
A'
1382.4592
13.4729
12
A"
1388.6191
0.0709
13
A'
1406.9836
8.2362
14
A'
1487.0552
0.2793
15
A"
1493.6227
8.5896
16
A'
1505.1582
3.2557
17
A'
1663.3927
26.8854
18
A'
3009.9976
25.2239
19
A'
3023.8696
31.5605
20
A"
3047.2379
3.5846
21
A'
3072.3889
49.5446
22
A"
3079.9800
60.2430
23
A'
3482.5543
1.5692
24
A"
3557.2752
0.7997
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY