WebMO Job Summary
378590: NNH2, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
2
N
2
Symmetry
C2V
Basis
6-31G(d)
RPBE1PBE Energy
-110.47303624 Hartree
ZPE
0.027136 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-110.443019 Hartree
Enthalpy
-110.442075 Hartree
Free Energy
-110.466821 Hartree
C
v
6.523 cal/mol-K
Entropy
52.082 cal/mol-K
Dipole Moment
3.3955 Debye
Server
batch (389427)
CPU time
7.6 sec
Geometry Sequence Energies
Step
Energy
0
-110.472875213
1
-110.473018951
2
-110.473036240
3
-110.473036240
4
-110.473036240
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
335.57864
11.19369854194
b
38.96881
1.29985958486
c
34.91440
1.16461902454
Partial Charges
Atom
Symbol
Charge
1
N
-0.367446
2
N
-0.259964
3
H
0.313705
4
H
0.313705
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
1004.4073
119.9927
2
B2
1354.6869
8.9360
3
A1
1683.4355
25.5642
4
A1
1791.7934
7.3151
5
B2
3012.6805
186.8268
6
A1
3064.2114
110.1220
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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