WebMO Job Summary
610417: C7H10, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
10
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-272.730910333 Hartree
ZPE
0.152156 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-272.572368 Hartree
Enthalpy
-272.571424 Hartree
Free Energy
-272.609319 Hartree
C
v
24.512 cal/mol-K
Entropy
79.756 cal/mol-K
Dipole Moment
0.6323 Debye
Server
default (2765614)
CPU time
697.8 sec
Geometry Sequence Energies
Step
Energy
0
-272.716618759
1
-272.730167972
2
-272.730830937
3
-272.730908084
4
-272.730910333
5
-272.730910333
6
-272.730910333
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.39723
0.11331939511
b
3.28139
0.10945538863
c
1.78029
0.05938408230
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
51.0132
0.1659
2
A'
242.4852
0.1093
3
A'
347.9561
0.1056
4
A"
369.1064
0.3627
5
A'
386.0258
0.4384
6
A"
522.0940
0.6841
7
A'
588.1146
11.4038
8
A'
699.6141
38.9408
9
A'
771.6216
0.3252
10
A"
778.5441
0.0008
11
A"
853.7410
8.1547
12
A"
884.5865
0.1727
13
A'
895.3988
0.0652
14
A"
917.8409
6.0516
15
A'
969.3414
3.2850
16
A'
999.3125
0.2534
17
A"
1010.2113
0.0384
18
A'
1069.9200
2.7758
19
A'
1085.4571
2.3950
20
A"
1099.2537
2.6567
21
A"
1184.8326
4.0840
22
A"
1263.7260
0.7224
23
A'
1296.2159
0.6178
24
A"
1299.3856
0.7511
25
A'
1303.0356
4.7234
26
A"
1394.1785
0.2239
27
A"
1396.7577
3.9623
28
A'
1412.2170
1.5688
29
A"
1448.9522
0.0351
30
A'
1480.9406
1.5418
31
A"
1497.7262
1.7563
32
A'
1507.3617
5.7678
33
A'
1519.6241
2.7538
34
A'
1694.3252
6.0138
35
A"
1730.2344
1.4514
36
A"
2998.1997
13.1518
37
A'
3005.3601
40.7732
38
A'
3033.6048
1.7403
39
A"
3042.6835
34.2665
40
A'
3053.2157
73.5000
41
A'
3082.9108
39.4854
42
A"
3133.5503
0.1740
43
A'
3142.1211
3.8685
44
A"
3157.1660
66.2692
45
A'
3168.9212
45.2041
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT