WebMO Job Summary
198967: H2OBr(+1), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
BrH
2
O(1+)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-2650.20894239 Hartree
ZPE
0.025275 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2650.180501 Hartree
Enthalpy
-2650.179557 Hartree
Free Energy
-2650.208407 Hartree
C
v
8.307 cal/mol-K
Entropy
60.719 cal/mol-K
Dipole Moment
4.6003 Debye
Server
class (200035)
CPU time
51.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2650.20125618
1
-2650.20880332
2
-2650.20893760
3
-2650.20894239
4
-2650.20894239
5
-2650.20894239
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
306.03535
10.20824046214
b
8.78872
0.29316014347
c
8.64623
0.28840718868
Partial Charges
Atom
Symbol
Charge
1
O
-0.289498
2
Br
0.501926
3
H
0.393786
4
H
0.393786
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
528.0656
13.3366
2
A'
788.4871
204.8614
3
A"
949.4366
3.6097
4
A'
1606.3191
99.8283
5
A'
3568.5404
340.4599
6
A"
3653.4589
368.2477
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ