WebMO Job Summary
110063: H2O Water C2v optimization, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-76.4089532558 Hartree
ZPE
0.021153 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.384966 Hartree
Enthalpy
-76.384022 Hartree
Free Energy
-76.405468 Hartree
C
v
5.997 cal/mol-K
Entropy
45.138 cal/mol-K
Dipole Moment
2.0951 Debye
Server
batch (112128)
CPU time
74 sec
Geometry Sequence Energies
Step
Energy
0
-76.3972996910
1
-76.4088188739
2
-76.4089520989
3
-76.4089532558
4
-76.4089532558
5
-76.4089532558
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
787.60092
26.27153882570
b
432.01224
14.41037719501
c
278.98456
9.30592323307
Partial Charges
Atom
Symbol
Charge
1
O
-0.774307
2
H
0.387154
3
H
0.387154
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1713.2813
75.7813
2
A1
3724.7740
1.6856
3
B2
3846.9456
19.3847
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT