WebMO Job Summary
199159: C2H7N ethyl amine, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
2
H
7
N
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-135.224257436 Hartree
ZPE
0.092336 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-135.127489 Hartree
Enthalpy
-135.126545 Hartree
Free Energy
-135.157443 Hartree
C
v
14.313 cal/mol-K
Entropy
65.031 cal/mol-K
Dipole Moment
1.3225 Debye
Server
class (200227)
CPU time
320.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-135.217511799
1
-135.223889036
2
-135.224210072
3
-135.224255498
4
-135.224257436
5
-135.224257436
6
-135.224257436
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
32.78943
1.09373765500
b
8.88670
0.29642840448
c
7.80580
0.26037346143
Partial Charges
Atom
Symbol
Charge
1
C
-0.355275
2
C
-0.085829
3
N
-0.479824
4
H
0.209926
5
H
0.198890
6
H
0.092301
7
H
0.083615
8
H
0.110750
9
H
0.124501
10
H
0.100945
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
235.2243
25.7438
2
A
268.0634
14.8650
3
A
413.8468
9.3651
4
A
802.5125
43.8314
5
A
850.2542
94.0496
6
A
896.6458
7.0227
7
A
1004.8240
0.7673
8
A
1089.3520
16.2546
9
A
1149.5831
10.5080
10
A
1263.8615
1.0404
11
A
1328.3203
6.3217
12
A
1404.5978
1.6648
13
A
1425.8207
17.8999
14
A
1490.1556
6.3773
15
A
1498.4209
3.4354
16
A
1520.7923
1.4826
17
A
1660.1514
34.2270
18
A
2945.7102
86.2815
19
A
3019.6990
19.5299
20
A
3038.9554
23.3919
21
A
3078.6102
48.4538
22
A
3096.6831
30.4365
23
A
3485.9519
0.9021
24
A
3562.8469
0.9248
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH.