WebMO Job Summary
385452: CHO(+1) isomer of formylium cation, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CHO(1+)
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-113.520988367 Hartree
ZPE
0.012245 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-113.506382 Hartree
Enthalpy
-113.505438 Hartree
Free Energy
-113.528160 Hartree
C
v
4.982 cal/mol-K
Entropy
47.823 cal/mol-K
Dipole Moment
2.6026 Debye
Server
class (387035)
CPU time
98.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-113.518752284
1
-113.520929575
2
-113.520988367
3
-113.520988367
4
-113.520988367
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
44.6990662
1.49100035732
c
44.6990662
1.49100035732
Partial Charges
Atom
Symbol
Charge
1
O
0.187409
2
C
0.348887
3
H
0.463704
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
PI
-112.2865
258.3536
2
PI
-112.2865
258.3536
3
SG
1960.6487
146.2190
4
SG
3414.4356
985.4264
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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