WebMO Job Summary
634760: O, Ultra_Anharm - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Connectivity int=ultrafine FREQ
Stoichiometry
O
Symmetry
OH
Basis
6-311+G(2d,p)
RB3LYP Energy
-74.9889563791 Hartree
ZPE
0.000000 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-74.987540 Hartree
Enthalpy
-74.986596 Hartree
Free Energy
-75.002871 Hartree
C
v
2.981 cal/mol-K
Entropy
34.254 cal/mol-K
Dipole Moment
0.0000 Debye
Server
default (4203577)
CPU time
6.1 sec
Geometry Sequence Energies
Step
Energy
0
-74.9889563791
1
-74.9889563791
2
-74.9889563791
Animation speed
Loop
None
Loop
Cycle
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Spring appears, and we are once more children. -- Anonymous