WebMO Job Summary
261987: C7H5O2(-1) 4'-hydroxybenzaldehde conjugate base (H2O), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
C
7
H
5
O
2
(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-420.475344121 Hartree
ZPE
0.100454 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-420.367799 Hartree
Enthalpy
-420.366855 Hartree
Free Energy
-420.406647 Hartree
C
v
26.845 cal/mol-K
Entropy
83.748 cal/mol-K
Dipole Moment
4.1424 Debye
Server
class (262932)
CPU time
2855.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-420.474954633
1
-420.475284959
2
-420.475343117
3
-420.475344121
4
-420.475344121
5
-420.475344121
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.13638
0.17133119473
b
1.01370
0.03381339233
c
0.84662
0.02824020343
Partial Charges
Atom
Symbol
Charge
1
C
-0.579267
2
C
0.698982
3
C
-0.357663
4
C
-0.018946
5
C
0.158674
6
C
-0.053884
7
H
0.082702
8
O
-0.764635
9
H
0.084429
10
H
0.102218
11
C
0.062956
12
O
-0.590026
13
H
0.078790
14
H
0.095669
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
97.4522
16.4479
2
A'
199.0618
17.6786
3
A"
202.3667
1.5141
4
A"
311.9918
18.6969
5
A'
405.9535
14.9049
6
A"
439.3992
2.2905
7
A'
460.1961
20.3236
8
A"
505.6116
29.0652
9
A'
609.4997
125.5615
10
A'
643.8998
59.0117
11
A"
744.1356
2.8743
12
A"
803.2995
1.4584
13
A'
805.4129
9.0304
14
A'
839.0697
0.7211
15
A"
856.7617
101.4472
16
A"
965.7547
0.1008
17
A"
984.4917
0.0032
18
A'
990.6332
12.9755
19
A"
1018.4119
1.5808
20
A'
1109.8296
30.0240
21
A'
1156.2952
594.2701
22
A'
1257.1151
261.9576
23
A'
1272.5724
36.0823
24
A'
1324.0438
195.7636
25
A'
1405.4705
889.5131
26
A'
1420.5929
62.9718
27
A'
1479.0232
479.0204
28
A'
1520.6378
381.0644
29
A'
1534.3017
993.8391
30
A'
1591.9548
1361.4076
31
A'
1653.0422
165.7270
32
A'
2885.0597
226.9716
33
A'
3130.9465
28.4234
34
A'
3146.9907
18.9666
35
A'
3158.0347
57.8976
36
A'
3165.0750
25.7050
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986