WebMO Job Summary
373241: H2O water (85 °C), 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=358
Method
B3LYP
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-76.459526881 Hartree
ZPE
0.021282 Hartree
Conditions
358.000K, 1.00000 atm
Internal Energy
-76.434832 Hartree
Enthalpy
-76.433699 Hartree
Free Energy
-76.460263 Hartree
C
v
6.088 cal/mol-K
Entropy
46.562 cal/mol-K
Dipole Moment
2.0816 Debye
Server
class (374635)
CPU time
62.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-76.4595268810
1
-76.4595268810
2
-76.4595268810
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
825.72743
27.54330230682
b
427.98836
14.27615500587
c
281.88345
9.40261979506
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
1618.8609
79.4974
2
A1
3809.2482
7.6447
3
B2
3913.7400
58.3296
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN