WebMO Job Summary
611207: C4H4O2, 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
4
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-305.217801896 Hartree
ZPE
0.073301 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-305.139258 Hartree
Enthalpy
-305.138314 Hartree
Free Energy
-305.173029 Hartree
C
v
18.889 cal/mol-K
Entropy
73.064 cal/mol-K
Dipole Moment
4.4882 Debye
Server
short (2773608)
CPU time
493.1 sec
Geometry Sequence Energies
Step
Energy
0
-305.203719264
1
-305.216789631
2
-305.217689529
3
-305.217791725
4
-305.217798799
5
-305.217800160
6
-305.217801727
7
-305.217801896
8
-305.217801896
9
-305.217801896
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.18489
0.40644418079
b
2.53404
0.08452647598
c
2.12641
0.07092940277
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
145.3657
2.8882
2
A
342.8244
6.5656
3
A
429.9251
99.8150
4
A
507.0146
26.4222
5
A
510.5071
1.0623
6
A
579.4288
2.9602
7
A
625.2754
3.8145
8
A
742.2540
8.3192
9
A
845.7409
45.0490
10
A
1000.5658
56.2838
11
A
1028.4459
0.1035
12
A
1028.9459
49.3572
13
A
1096.6732
0.6415
14
A
1175.4089
24.2556
15
A
1219.0021
17.7728
16
A
1245.1687
1.2677
17
A
1403.4637
362.4922
18
A
1500.9221
1.9641
19
A
1698.0544
313.1752
20
A
1879.6952
289.5746
21
A
3055.2208
20.9476
22
A
3105.2422
18.7023
23
A
3261.4881
1.2677
24
A
3748.8591
94.5135
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967