WebMO Job Summary
123274: C4H3O4(-1) malate, 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
4
H
3
O
4
(1-)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-455.152436159 Hartree
ZPE
0.069095 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-455.077487 Hartree
Enthalpy
-455.076543 Hartree
Free Energy
-455.113839 Hartree
C
v
21.200 cal/mol-K
Entropy
78.496 cal/mol-K
Dipole Moment
6.1533 Debye
Server
batch (125576)
CPU time
690.6 sec
Geometry Sequence Energies
Step
Energy
0
-454.817712142
1
-455.055177042
2
-455.134913198
3
-455.121998903
4
-455.148803820
5
-455.150708320
6
-455.151490054
7
-455.151935473
8
-455.152213203
9
-455.152362126
10
-455.152421078
11
-455.152433864
12
-455.152436159
13
-455.152436159
14
-455.152436159
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.37106
0.17915927692
b
1.18289
0.03945696326
c
0.96939
0.03233536982
Partial Charges
Atom
Symbol
Charge
1
C
-0.136898
2
C
-0.191129
3
C
0.548778
4
O
-0.528448
5
H
0.368005
6
O
-0.544326
7
H
0.100653
8
C
0.513264
9
O
-0.627911
10
O
-0.600624
11
H
0.098638
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-86.7788
0.2352
2
A"
-13.1060
8.3218
3
A'
171.7576
5.9770
4
A'
225.1821
1.6163
5
A"
255.4306
7.4914
6
A'
389.4587
0.2447
7
A"
556.4554
7.7532
8
A'
566.0712
41.0537
9
A'
611.7184
23.8330
10
A"
662.6714
72.4460
11
A'
765.7005
19.9880
12
A"
793.6289
6.5872
13
A'
823.6565
47.3898
14
A"
863.5514
55.3317
15
A'
917.4510
28.6128
16
A"
1026.6576
1.1378
17
A'
1199.0591
205.6799
18
A'
1269.5592
34.9140
19
A'
1316.4386
210.6264
20
A'
1413.8663
9.6887
21
A'
1426.9720
62.3622
22
A'
1640.8857
28.7776
23
A'
1746.7949
385.6962
24
A'
1758.4914
339.4083
25
A'
3115.9554
22.8607
26
A'
3150.4720
52.6385
27
A'
3661.2897
7.5796
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD