WebMO Job Summary
200948: Isopropanol, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
8
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-194.353317417 Hartree
ZPE
0.108528 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-194.239381 Hartree
Enthalpy
-194.238437 Hartree
Free Energy
-194.272148 Hartree
C
v
18.812 cal/mol-K
Entropy
70.951 cal/mol-K
Dipole Moment
1.5589 Debye
Server
batch (203337)
CPU time
128.6 sec
Geometry Sequence Energies
Step
Energy
0
-194.343759477
1
-194.352786464
2
-194.353269940
3
-194.353315766
4
-194.353317417
5
-194.353317417
6
-194.353317417
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.65359
0.28865269186
b
7.98809
0.26645400132
c
4.74586
0.15830484968
Partial Charges
Atom
Symbol
Charge
1
C
-0.438591
2
C
0.146058
3
C
-0.455254
4
H
0.131371
5
H
0.154512
6
H
0.142330
7
O
-0.621322
8
H
0.384673
9
H
0.109961
10
H
0.138083
11
H
0.151522
12
H
0.156657
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
226.0694
4.0574
2
A
269.2569
1.4924
3
A
320.2034
115.1084
4
A
360.4355
2.7653
5
A
414.2873
9.8069
6
A
483.8107
7.7827
7
A
828.2513
3.2413
8
A
938.7895
0.1734
9
A
958.4624
3.0331
10
A
976.3897
41.7978
11
A
1096.3459
22.5487
12
A
1174.8083
20.8215
13
A
1201.5381
32.8696
14
A
1296.1837
57.5125
15
A
1395.2699
20.4356
16
A
1416.7175
0.3903
17
A
1438.9112
17.6169
18
A
1455.0052
17.5006
19
A
1512.6883
0.8688
20
A
1518.1814
1.0753
21
A
1527.7570
4.0465
22
A
1539.7844
4.4327
23
A
2971.7108
68.1436
24
A
3038.4257
24.9844
25
A
3056.1359
11.8517
26
A
3101.5358
37.0861
27
A
3120.1190
3.5925
28
A
3127.9802
58.9762
29
A
3134.3057
27.0887
30
A
3738.9890
6.0168
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE.