WebMO Job Summary
556858: N2 nitrogen in ether, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiEthylEther) Geom=Connectivity
Stoichiometry
N
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-109.524403414 Hartree
ZPE
0.005601 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-109.516442 Hartree
Enthalpy
-109.515498 Hartree
Free Energy
-109.537252 Hartree
C
v
4.970 cal/mol-K
Entropy
45.785 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (569921)
CPU time
175 sec
Geometry Sequence Energies
Step
Energy
0
-109.514133744
1
-109.524391554
2
-109.524403414
3
-109.524403414
4
-109.524403414
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
59.0775865
1.97061616874
c
59.0775865
1.97061616874
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SGG
2458.3676
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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