WebMO Job Summary
123300: C4H3O4(-1) malate H-bond Cs, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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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
-455.197067573 Hartree
ZPE
0.067615 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-455.122519 Hartree
Enthalpy
-455.121575 Hartree
Free Energy
-455.161539 Hartree
C
v
23.856 cal/mol-K
Entropy
84.111 cal/mol-K
Dipole Moment
2.7065 Debye
Server
batch (125601)
CPU time
293.6 sec
Geometry Sequence Energies
Step
Energy
0
-455.197067476
1
-455.197066362
2
-455.197067573
3
-455.197067573
4
-455.197067573
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.48129
0.18283615394
b
1.29021
0.04303677313
c
1.04438
0.03483676697
Partial Charges
Atom
Symbol
Charge
1
C
-0.188043
2
C
-0.198279
3
C
0.572454
4
O
-0.640757
5
H
0.458057
6
O
-0.552595
7
H
0.104078
8
C
0.577763
9
O
-0.654190
10
O
-0.581614
11
H
0.103124
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
60.7417
9.8402
2
A"
105.7309
1.4540
3
A'
261.8879
160.2717
4
A"
278.6304
0.0094
5
A'
308.5804
3.6411
6
A'
401.7474
4.5629
7
A'
570.0409
56.9637
8
A"
596.5800
4.1023
9
A'
635.8499
57.7676
10
A'
779.1496
12.1591
11
A"
783.4338
0.2057
12
A"
863.8915
45.6992
13
A'
875.9047
74.1963
14
A'
948.8930
8.4073
15
A"
1024.5443
0.0618
16
A"
1108.6577
76.9417
17
A'
1203.6432
338.4235
18
A'
1221.2941
36.3593
19
A'
1388.9380
140.9749
20
A'
1399.3362
85.3180
21
A'
1585.3447
1969.7873
22
A'
1657.6992
349.2332
23
A'
1673.9754
11.3068
24
A'
1793.5466
75.2134
25
A'
1846.8424
106.2681
26
A'
3139.1581
12.5028
27
A'
3165.5273
49.4323
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND