WebMO Job Summary
385828: H4O2 water dimer Cs, 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
Method
B3LYP
Stoichiometry
H
4
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-152.927764056 Hartree
ZPE
0.046216 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-152.875806 Hartree
Enthalpy
-152.874862 Hartree
Free Energy
-152.907672 Hartree
C
v
15.973 cal/mol-K
Entropy
69.055 cal/mol-K
Dipole Moment
2.8435 Debye
Server
class (387411)
CPU time
186.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-152.927759237
1
-152.927763770
2
-152.927762574
3
-152.927763612
4
-152.927764056
5
-152.927764056
6
-152.927764056
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
217.19366
7.24480066807
b
6.41877
0.21410712073
c
6.41484
0.21397603004
Partial Charges
Atom
Symbol
Charge
1
O
-0.641748
2
H
0.263257
3
H
0.389541
4
H
0.286815
5
O
-0.584680
6
H
0.286815
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
141.0911
179.2837
2
A'
162.3737
110.3600
3
A"
171.7191
15.3121
4
A'
197.2072
189.7779
5
A'
385.0405
81.0911
6
A"
666.3966
155.7466
7
A'
1628.0737
105.9691
8
A'
1643.8423
37.8015
9
A'
3694.3470
335.5946
10
A'
3805.9546
15.1606
11
A'
3885.3514
81.7901
12
A"
3905.1008
84.7384
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857.