WebMO Job Summary

261987: C7H5O2(-1) 4'-hydroxybenzaldehde conjugate base (H2O), Optimize + Vib Freq - Gaussian

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 C7H5O2(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
Cv 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  

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

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