WebMO Job Summary
200463: O-protonated formamide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
4
NO(1+)
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-169.264071873 Hartree
MP2 Energy
-169.72103961658 Hartree
ZPE
0.060439 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-169.657133 Hartree
Enthalpy
-169.656189 Hartree
Free Energy
-169.684973 Hartree
C
v
10.664 cal/mol-K
Entropy
60.581 cal/mol-K
Dipole Moment
2.4447 Debye
Server
batch (202852)
CPU time
25.9 sec
Geometry Sequence Energies
Step
Energy
0
-169.259550969
1
-169.264275691
2
-169.264054389
3
-169.264071873
4
-169.264071873
5
-169.264071873
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
64.10250
2.13822924124
b
10.90387
0.36371395307
c
9.31875
0.31084004121
Partial Charges
Atom
Symbol
Charge
1
C
0.543845
2
N
-0.778620
3
H
0.480228
4
H
0.485816
5
O
-0.592530
6
H
0.540271
7
H
0.320990
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
553.2099
19.0908
2
A"
561.4982
85.2004
3
A"
736.6682
305.6095
4
A"
789.2221
90.0036
5
A"
1088.0071
7.3778
6
A'
1096.3156
22.8288
7
A'
1226.9964
73.6177
8
A'
1384.8775
169.2014
9
A'
1466.0791
74.9543
10
A'
1639.1052
21.5545
11
A'
1826.9953
292.5050
12
A'
3269.4046
5.3253
13
A'
3538.5857
260.0773
14
A'
3666.6540
243.1789
15
A'
3686.1508
315.6771
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The hours that make us happy make us wise. -- John Masefield