WebMO Job Summary
370465: H2OBr(+1) protonated hypobromous acid, 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
Method
B3LYP
Stoichiometry
BrH
2
O(1+)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-2650.20894222 Hartree
ZPE
0.025275 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2650.180501 Hartree
Enthalpy
-2650.179557 Hartree
Free Energy
-2650.208406 Hartree
C
v
8.308 cal/mol-K
Entropy
60.719 cal/mol-K
Dipole Moment
4.6009 Debye
Server
class (371869)
CPU time
193.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2650.20125618
1
-2650.20879955
2
-2650.20893694
3
-2650.20894222
4
-2650.20894222
5
-2650.20894222
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
306.14850
10.21201473988
b
8.79034
0.29321418086
c
8.64773
0.28845722330
Partial Charges
Atom
Symbol
Charge
1
O
-0.289597
2
H
0.393778
3
H
0.393778
4
Br
0.502040
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
528.2852
13.3994
2
A'
787.6883
204.9037
3
A"
949.2073
3.6354
4
A'
1606.3510
99.7437
5
A'
3568.9917
340.5469
6
A"
3653.9115
368.3265
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW