WebMO Job Summary
557196: C2H2 acetylene in water, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
2
H
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-77.3290666371 Hartree
ZPE
0.026754 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-77.299436 Hartree
Enthalpy
-77.298492 Hartree
Free Energy
-77.321312 Hartree
C
v
8.509 cal/mol-K
Entropy
48.029 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (570259)
CPU time
202.9 sec
Geometry Sequence Energies
Step
Energy
0
-77.3283272530
1
-77.3290560181
2
-77.3290666371
3
-77.3290666371
4
-77.3290666371
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
35.1797160
1.17346901369
c
35.1797160
1.17346901369
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIG
576.3946
0.0000
2
PIG
576.3946
0.0000
3
PIU
780.2113
103.6771
4
PIU
780.2113
103.6771
5
SGG
2077.0238
0.0000
6
SGU
3425.9615
126.4692
7
SGG
3527.4989
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"