WebMO Job Summary
556906: H2O, Optimize + Vib Freq - Gaussian
Raw Output
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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
-76.4089538952 Hartree
ZPE
0.021152 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.384968 Hartree
Enthalpy
-76.384024 Hartree
Free Energy
-76.405470 Hartree
C
v
5.997 cal/mol-K
Entropy
45.138 cal/mol-K
Dipole Moment
2.0951 Debye
Server
batch (569969)
CPU time
89.5 sec
Geometry Sequence Energies
Step
Energy
0
-76.3972993737
1
-76.4088193120
2
-76.4089527456
3
-76.4089538952
4
-76.4089538952
5
-76.4089538952
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
787.61450
26.27199180574
b
432.02364
14.41075745808
c
278.99102
9.30613871547
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1713.2761
75.7820
2
A1
3724.5474
1.6832
3
B2
3846.6301
19.3904
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT.