WebMO Job Summary
379186: H2N(-1) amide, 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
H
2
N(1-)
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-55.8408356121 Hartree
ZPE
0.017685 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-55.820315 Hartree
Enthalpy
-55.819371 Hartree
Free Energy
-55.840889 Hartree
C
v
6.009 cal/mol-K
Entropy
45.290 cal/mol-K
Dipole Moment
1.5477 Debye
Server
batch (390370)
CPU time
55.2 sec
Geometry Sequence Energies
Step
Energy
0
-55.8358736591
1
-55.8407603127
2
-55.8408356121
3
-55.8408356121
4
-55.8408356121
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
594.21844
19.82099362887
b
402.79415
13.43576661959
c
240.06488
8.00770244861
Partial Charges
Atom
Symbol
Charge
1
N
-1.113247
2
H
0.056624
3
H
0.056624
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1629.7528
2.1568
2
A1
3036.5659
321.6054
3
B2
3096.5470
500.2471
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX