WebMO Job Summary
379136: H2O4P(-1) dihydrogen phosphate, Optimize + Vib Freq 12 proc + 10 - 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
4
P(1-)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-643.586213726 Hartree
ZPE
0.036698 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-643.543805 Hartree
Enthalpy
-643.542860 Hartree
Free Energy
-643.578544 Hartree
C
v
19.203 cal/mol-K
Entropy
75.102 cal/mol-K
Dipole Moment
3.5823 Debye
Server
batch (390320)
CPU time
478.6 sec
Geometry Sequence Energies
Step
Energy
0
-643.444885065
1
-643.509866325
2
-643.581607450
3
-643.583359080
4
-643.583824056
5
-643.584482417
6
-643.584776740
7
-643.585396995
8
-643.585735795
9
-643.586036832
10
-643.586178124
11
-643.586198522
12
-643.586214681
13
-643.586215339
14
-643.586214165
15
-643.586213726
16
-643.586213726
17
-643.586213726
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.59436
0.15325135364
b
4.57582
0.15263292581
c
4.24741
0.14167834736
Partial Charges
Atom
Symbol
Charge
1
P
1.010387
2
O
-0.703005
3
H
0.375925
4
O
-0.702908
5
H
0.375927
6
O
-0.635636
7
O
-0.720691
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
131.6067
24.5128
2
A
297.9133
15.3380
3
A
321.2589
88.5937
4
A
354.7434
24.6893
5
A
417.3746
9.8246
6
A
480.7096
53.2980
7
A
494.6848
59.3871
8
A
745.8238
100.3361
9
A
791.9118
350.5675
10
A
1047.8273
121.0902
11
A
1052.8656
11.5555
12
A
1115.6465
260.7635
13
A
1336.2649
270.5118
14
A
3759.1095
12.3360
15
A
3760.8128
19.4216
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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