WebMO Job Summary
238650: H2O (H2O), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-76.4670938592 Hartree
ZPE
0.021204 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.443054 Hartree
Enthalpy
-76.442110 Hartree
Free Energy
-76.463541 Hartree
C
v
6.011 cal/mol-K
Entropy
45.105 cal/mol-K
Dipole Moment
2.3480 Debye
Server
class (239554)
CPU time
13.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-76.4670814706
1
-76.4670938592
2
-76.4670938592
3
-76.4670938592
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
813.07388
27.12122531115
b
430.16294
14.34869118689
c
281.32552
9.38400925349
Partial Charges
Atom
Symbol
Charge
1
O
-0.610613
2
H
0.305307
3
H
0.305307
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
1617.5474
107.8053
2
A1
3800.5098
25.2374
3
B2
3889.5282
106.4508
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION.