WebMO Job Summary
556306: C2H5I ethyl iodide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/gen OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
5
I
Symmetry
CS
RB3LYP Energy
-6998.78216573 Hartree
ZPE
0.065310 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-6998.712581 Hartree
Enthalpy
-6998.711637 Hartree
Free Energy
-6998.745142 Hartree
C
v
13.264 cal/mol-K
Entropy
70.517 cal/mol-K
Dipole Moment
2.2227 Debye
Server
batch (569369)
CPU time
482.8 sec
Geometry Sequence Energies
Step
Energy
0
-6998.77828419
1
-6998.78161101
2
-6998.78214099
3
-6998.78216446
4
-6998.78216573
5
-6998.78216573
6
-6998.78216573
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
29.47796
0.98327890557
b
2.86251
0.09548305581
c
2.69734
0.08997357765
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
254.3711
1.7605
2
A"
258.3929
0.0095
3
A'
483.8624
10.0658
4
A"
751.2964
6.0620
5
A'
970.1071
17.1706
6
A"
1000.2263
0.2219
7
A'
1066.0398
0.0704
8
A'
1244.2320
89.8073
9
A"
1260.7707
0.4858
10
A'
1416.0495
4.7352
11
A'
1483.0272
1.7106
12
A"
1486.4387
10.9260
13
A'
1501.1702
2.4335
14
A'
3020.5996
23.6754
15
A'
3086.2421
3.6678
16
A'
3104.9980
18.9165
17
A"
3114.4546
10.8033
18
A"
3165.6898
6.2700
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR