WebMO Job Summary
385470: C2H4O2 gauche, anti hydroxyacetal C1, 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
Method
B3LYP
Stoichiometry
C
2
H
4
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-229.120735983 Hartree
ZPE
0.060343 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.055500 Hartree
Enthalpy
-229.054556 Hartree
Free Energy
-229.087828 Hartree
C
v
14.860 cal/mol-K
Entropy
70.026 cal/mol-K
Dipole Moment
1.8678 Debye
Server
class (387053)
CPU time
910.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.107696396
1
-229.118551175
2
-229.118768600
3
-229.117204354
4
-229.119571237
5
-229.120427655
6
-229.120654793
7
-229.120695020
8
-229.120704717
9
-229.120717752
10
-229.120729931
11
-229.120734709
12
-229.120735938
13
-229.120735983
14
-229.120735983
15
-229.120735983
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
36.77123
1.22655620643
b
4.30248
0.14351528483
c
4.03887
0.13472220172
Partial Charges
Atom
Symbol
Charge
1
C
-0.028621
2
C
0.166216
3
O
-0.347270
4
H
0.098887
5
H
0.132287
6
O
-0.420461
7
H
0.263785
8
H
0.135177
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
71.0926
21.3414
2
A
286.0747
120.0993
3
A
333.5442
31.7679
4
A
524.6313
2.1797
5
A
715.2020
5.3659
6
A
1031.4580
28.6735
7
A
1057.3989
56.4760
8
A
1073.3408
49.2304
9
A
1208.8353
17.5800
10
A
1338.0263
2.8082
11
A
1383.2971
19.2384
12
A
1396.8717
14.6059
13
A
1459.9537
11.2280
14
A
1803.1364
165.3878
15
A
2883.6527
91.4136
16
A
3022.9180
22.8030
17
A
3066.7042
9.8172
18
A
3831.1851
41.0595
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE'