WebMO Job Summary
124219: 21. Dimethyl formamide (DMF), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
7
NO
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-248.476304544 Hartree
ZPE
0.103291 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-248.366931 Hartree
Enthalpy
-248.365987 Hartree
Free Energy
-248.402223 Hartree
C
v
19.770 cal/mol-K
Entropy
76.264 cal/mol-K
Dipole Moment
4.1584 Debye
Server
batch (126658)
CPU time
1202.9 sec
Geometry Sequence Energies
Step
Energy
0
-248.476292604
1
-248.476304544
2
-248.476304544
3
-248.476304544
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.00454
0.30035912378
b
4.21767
0.14068632774
c
2.97976
0.09939409483
Partial Charges
Atom
Symbol
Charge
1
C
-0.456403
2
N
0.188520
3
C
-0.457090
4
H
0.142708
5
H
0.153057
6
H
0.153061
7
C
0.171052
8
O
-0.486254
9
H
0.097757
10
H
0.198403
11
H
0.147604
12
H
0.147586
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
95.9060
0.1355
2
A
165.9420
0.4149
3
A
257.0305
1.5480
4
A
335.1682
11.4928
5
A
336.2754
19.0782
6
A
403.8445
1.4636
7
A
671.9978
6.9436
8
A
895.9902
3.6838
9
A
1034.1399
0.0367
10
A
1096.4994
7.6880
11
A
1114.7174
120.5032
12
A
1138.8199
0.1778
13
A
1186.1261
2.2708
14
A
1313.1009
33.6826
15
A
1429.8554
57.7116
16
A
1442.3672
14.9705
17
A
1455.9151
48.1727
18
A
1482.3288
5.6893
19
A
1488.4137
1.4253
20
A
1502.8918
22.6392
21
A
1514.6795
12.0850
22
A
1555.3528
47.0698
23
A
1794.8364
551.2264
24
A
3020.6756
64.6540
25
A
3041.3524
27.1235
26
A
3050.4823
56.4077
27
A
3096.9111
33.8250
28
A
3105.5872
8.3174
29
A
3144.7181
10.3929
30
A
3167.5653
0.1557
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX