WebMO Job Summary
269297: C7H9N benzyl amine (MeOH), 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 SCRF=(PCM,Solvent=Methanol)
Method
B3LYP
Stoichiometry
C
7
H
9
N
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-327.016427903 Hartree
ZPE
0.145415 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-326.863742 Hartree
Enthalpy
-326.862798 Hartree
Free Energy
-326.903532 Hartree
C
v
27.435 cal/mol-K
Entropy
85.732 cal/mol-K
Dipole Moment
1.7963 Debye
Server
class (270242)
CPU time
4916.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-327.016427862
1
-327.016428015
2
-327.016428069
3
-327.016428060
4
-327.016428024
5
-327.016427982
6
-327.016427925
7
-327.016427901
8
-327.016427903
9
-327.016427903
10
-327.016427903
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.69695
0.15667338769
b
1.45849
0.04864998972
c
1.19973
0.04001868519
Partial Charges
Atom
Symbol
Charge
1
C
0.776106
2
C
-0.372977
3
N
-0.532279
4
H
0.227694
5
C
-0.438512
6
C
-0.136346
7
C
-0.099979
8
C
-0.106234
9
C
-0.295008
10
H
0.102129
11
H
0.103624
12
H
0.102962
13
H
0.103634
14
H
0.101355
15
H
0.105067
16
H
0.121915
17
H
0.236850
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
25.2009
3.0855
2
A
141.2648
6.3632
3
A
242.5676
71.2117
4
A
301.6291
0.7785
5
A
373.0499
16.1502
6
A
416.9015
0.0897
7
A
494.6531
8.6427
8
A
590.0876
15.8187
9
A
636.2319
0.1944
10
A
713.5521
77.5808
11
A
764.1552
57.4086
12
A
799.5642
39.1822
13
A
857.8996
1.9675
14
A
864.7943
129.2648
15
A
934.2192
4.5574
16
A
985.5923
9.8143
17
A
989.2702
44.3710
18
A
1005.6241
0.9527
19
A
1016.8218
3.5121
20
A
1031.7910
22.1414
21
A
1048.7278
2.8533
22
A
1100.9032
4.4569
23
A
1165.6458
1.5312
24
A
1177.1403
0.1719
25
A
1196.8251
0.0858
26
A
1228.6564
4.5694
27
A
1290.0592
4.6766
28
A
1336.9788
0.8700
29
A
1365.7277
1.3455
30
A
1416.7436
32.6970
31
A
1484.8182
9.2728
32
A
1507.7313
3.2628
33
A
1529.2836
8.7328
34
A
1618.9486
0.3941
35
A
1635.3583
12.3446
36
A
1644.8522
31.4789
37
A
2984.8102
102.6730
38
A
3047.6255
36.4304
39
A
3154.6063
10.7008
40
A
3158.7891
2.4423
41
A
3167.6876
13.9361
42
A
3174.8279
53.3304
43
A
3185.3546
19.8827
44
A
3474.8704
0.8033
45
A
3547.7688
2.8200
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976