WebMO Job Summary

395353: H2OBr(-1) bromide water dimer Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry BrH2O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2650.71485542 Hartree
ZPE 0.023065 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2650.687786 Hartree
Enthalpy -2650.686842 Hartree
Free Energy -2650.717980 Hartree
Cv 10.442 cal/mol-K
Entropy 65.535 cal/mol-K
Dipole Moment 1.3077 Debye
Server class (396926)
CPU time 234.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2650.71352653  
1 -2650.71358384  
2 -2650.71448689  
3 -2650.71478125  
4 -2650.71485496  
5 -2650.71485542  
6 -2650.71485542  
7 -2650.71485542  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 533.80960 17.80597162321
b 3.21331 0.10718448427
c 3.19408 0.10654304052

Partial Charges

Atom Symbol Charge
1 O -0.599608  
2 H 0.314575  
3 H 0.238632  
4 Br -0.953600  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 159.5638 8.1505
2 A' 300.5110 57.4140
3 A" 676.5790 93.6710
4 A' 1671.7431 152.1819
5 A' 3451.5454 919.0847
6 A' 3864.5488 25.5880
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE".