WebMO Job Summary

199464: C6H5O(-1) Phenoxide, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ
Method B3LYP
Stoichiometry C6H5O(1-)
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -306.884158393 Hartree
ZPE 0.090713 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -306.788200 Hartree
Enthalpy -306.787256 Hartree
Free Energy -306.821622 Hartree
Cv 20.597 cal/mol-K
Entropy 72.330 cal/mol-K
Dipole Moment 3.9992 Debye
Server class (200527)
CPU time 159.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -306.814813404  
1 -306.877158808  
2 -306.882254962  
3 -306.883751280  
4 -306.884143895  
5 -306.884158393  
6 -306.884158393  
7 -306.884158393  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.70037 0.19014387613
b 2.67394 0.08919303767
c 1.82015 0.06071366879

Partial Charges

Atom Symbol Charge
1 C -0.123045  
2 C -0.185549  
3 C -0.123045  
4 C -0.234375  
5 C 0.414748  
6 C -0.234375  
7 H 0.039386  
8 O -0.704319  
9 H 0.039386  
10 H 0.039535  
11 H 0.032117  
12 H 0.039535  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 194.17 (202.2624) 2.0002
2 A2 413.54 (430.7747) 0.0000
3 B2 427.90 (445.7286) 1.7010
4 B1 481.59 (501.6612) 9.3844
5 A1 511.06 (532.3572) 6.2221
6 B2 591.00 (615.6213) 0.2762
7 B1 643.55 (670.3683) 15.4106
8 B1 678.62 (706.8953) 10.8213
9 A2 771.49 (803.6344) 0.0000
10 A1 790.20 (823.1241) 0.0859
11 B1 809.18 (842.8911) 36.2448
12 A2 879.68 (916.3317) 0.0000
13 B1 892.19 (929.3648) 0.3211
14 A1 942.85 (982.1384) 28.7631
15 A1 990.04 (1031.2959) 8.1236
16 B2 1032.90 (1075.9327) 4.1696
17 B2 1114.98 (1161.4362) 4.8331
18 A1 1131.03 (1178.1567) 16.8218
19 B2 1200.67 (1250.6930) 2.1387
20 B2 1298.95 (1353.0742) 14.3107
21 A1 1371.46 (1428.6024) 25.0609
22 B2 1441.72 (1501.7870) 27.2294
23 B2 1501.09 (1563.6325) 25.2202
24 A1 1527.14 (1590.7714) 87.6084
25 A1 1601.02 (1667.7317) 401.7510
26 A1 2962.56 (3086.0020) 41.9527
27 B2 2964.59 (3088.1096) 87.6517
28 B2 3014.96 (3140.5869) 144.7590
29 A1 3015.58 (3141.2307) 73.8835
30 A1 3030.09 (3156.3424) 37.8136
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981