WebMO Job Summary
96898: 2. H2O, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
H
2
O
Symmetry
C2V
Basis
CC-pVTZ
RM062X Energy
-76.4252613342 Hartree
ZPE
0.021589 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.400837 Hartree
Enthalpy
-76.399892 Hartree
Free Energy
-76.421307 Hartree
C
v
6.010 cal/mol-K
Entropy
45.070 cal/mol-K
Dipole Moment
1.9578 Debye
Server
batch (98407)
CPU time
132.9 sec
Geometry Sequence Energies
Step
Energy
0
-76.4107772618
1
-76.4251944679
2
-76.4252606295
3
-76.4252613342
4
-76.4252613342
5
-76.4252613342
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
825.86799
27.54799088375
b
433.81008
14.47034668230
c
284.41382
9.48702385302
Partial Charges
Atom
Symbol
Charge
1
O
-0.505703
2
H
0.252851
3
H
0.252851
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1624.1869
75.4298
2
A1
3874.4475
9.3919
3
B2
3977.9292
62.8849
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931