WebMO Job Summary
103: CONi, 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 Geom=Connectivity
Stoichiometry
CNiO
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-1621.38479857 Hartree
ZPE
0.007380 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1621.373911 Hartree
Enthalpy
-1621.372966 Hartree
Free Energy
-1621.401287 Hartree
C
v
9.398 cal/mol-K
Entropy
59.605 cal/mol-K
Dipole Moment
3.9542 Debye
Server
localhost (352)
CPU time
18.3 sec
Geometry Sequence Energies
Step
Energy
0
-1621.36432263
1
-1621.38303725
2
-1621.38478799
3
-1621.38479829
4
-1621.38479857
5
-1621.38479857
6
-1621.38479857
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
4.7469731
0.15834197870
c
4.7469731
0.15834197870
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
228.2419
11.7540
2
PI
228.2419
11.7540
3
SG
701.9184
4.1406
4
SG
2080.9258
871.6399
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738)