WebMO Job Summary
262304: H2O (MeOH), 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 SCRF=(PCM,Solvent=Methanol)
Method
B3LYP
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-76.4668781109 Hartree
ZPE
0.021207 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.442836 Hartree
Enthalpy
-76.441892 Hartree
Free Energy
-76.463322 Hartree
C
v
6.011 cal/mol-K
Entropy
45.104 cal/mol-K
Dipole Moment
2.3403 Debye
Server
class (263249)
CPU time
13.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-76.4668665643
1
-76.4668781109
2
-76.4668781109
3
-76.4668781109
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
813.50635
27.13565095757
b
430.08680
14.34615142987
c
281.34470
9.38464902943
Partial Charges
Atom
Symbol
Charge
1
O
-0.608789
2
H
0.304394
3
H
0.304394
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
1617.5250
106.9175
2
A1
3800.7991
24.5641
3
B2
3890.2577
105.0048
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE.