WebMO Job Summary
110075: H4N(+1) opt, Optimize + Vib Freq - 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
4
N(1+)
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-56.8938947153 Hartree
ZPE
0.049867 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-56.841179 Hartree
Enthalpy
-56.840235 Hartree
Free Energy
-56.861345 Hartree
C
v
6.230 cal/mol-K
Entropy
44.431 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (112140)
CPU time
58.8 sec
Geometry Sequence Energies
Step
Energy
0
-56.8892247212
1
-56.8938947153
2
-56.8938947153
3
-56.8938947153
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
177.44316
5.91886671145
b
177.44316
5.91886671145
c
177.44316
5.91886671145
Partial Charges
Atom
Symbol
Charge
1
N
-0.843665
2
H
0.460916
3
H
0.460916
4
H
0.460916
5
H
0.460916
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
T2
1522.1656
188.2560
2
T2
1522.1656
188.2560
3
T2
1522.1656
188.2560
4
E
1753.1599
0.0000
5
E
1753.1599
0.0000
6
A1
3363.3454
0.0000
7
T2
3484.2537
198.8369
8
T2
3484.2537
198.8369
9
T2
3484.2537
198.8369
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960)