WebMO Job Summary
379113: CH4O methanol, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
4
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-115.714406539 Hartree
ZPE
0.051483 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-115.659633 Hartree
Enthalpy
-115.658689 Hartree
Free Energy
-115.685644 Hartree
C
v
8.665 cal/mol-K
Entropy
56.732 cal/mol-K
Dipole Moment
1.6936 Debye
Server
batch (390297)
CPU time
79.7 sec
Geometry Sequence Energies
Step
Energy
0
-115.704852467
1
-115.713628288
2
-115.714333374
3
-115.714406539
4
-115.714406539
5
-115.714406539
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
127.20338
4.24304803558
b
24.78238
0.82665121616
c
23.89754
0.79713613076
Partial Charges
Atom
Symbol
Charge
1
C
-0.204879
2
O
-0.605501
3
H
0.390382
4
H
0.161379
5
H
0.129310
6
H
0.129310
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
346.0406
127.8363
2
A'
1067.7112
119.7248
3
A'
1096.9357
1.6672
4
A"
1183.0295
0.6188
5
A'
1399.6715
28.2187
6
A'
1510.6579
7.4706
7
A"
1524.6991
1.5782
8
A'
1540.8170
4.0247
9
A'
2999.7302
64.5539
10
A"
3042.9684
85.5580
11
A'
3133.7893
34.7406
12
A'
3752.4703
11.1720
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE