WebMO Job Summary
485839: H3P, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
3
P
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-343.140280357 Hartree
ZPE
0.024247 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-343.113133 Hartree
Enthalpy
-343.112188 Hartree
Free Energy
-343.136039 Hartree
C
v
6.740 cal/mol-K
Entropy
50.197 cal/mol-K
Dipole Moment
0.9615 Debye
Server
batch (498870)
CPU time
16.1 sec
Geometry Sequence Energies
Step
Energy
0
-343.119573529
1
-343.137892023
2
-343.140218641
3
-343.140280357
4
-343.140280357
5
-343.140280357
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
132.69190
4.42612535636
b
132.69190
4.42612535636
c
116.86069
3.89805303241
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1055.0761
25.4317
2
E
1169.8649
12.7659
3
E
1169.8650
12.7661
4
A1
2406.8505
54.0887
5
E
2420.8710
114.6717
6
E
2420.8713
114.6634
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND