WebMO Job Summary
385371: H2O water 413 K, 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 Temperature=413
Method
B3LYP
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-76.4595268809 Hartree
ZPE
0.021282 Hartree
Conditions
413.000K, 1.00000 atm
Internal Energy
-76.434295 Hartree
Enthalpy
-76.432987 Hartree
Free Energy
-76.464396 Hartree
C
v
6.189 cal/mol-K
Entropy
47.723 cal/mol-K
Dipole Moment
2.0816 Debye
Server
class (386954)
CPU time
11.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-76.4467031893
1
-76.4594430905
2
-76.4595261945
3
-76.4595268809
4
-76.4595268809
5
-76.4595268809
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
825.72627
27.54326361339
b
427.98823
14.27615066954
c
281.88325
9.40261312378
Partial Charges
Atom
Symbol
Charge
1
O
-0.545068
2
H
0.272534
3
H
0.272534
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
1618.8620
79.4972
2
A1
3809.2438
7.6447
3
B2
3913.7353
58.3295
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman