WebMO Job Summary
33220: HBr, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
BrH
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-2574.74900806 Hartree
ZPE
0.005963 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2574.740684 Hartree
Enthalpy
-2574.739740 Hartree
Free Energy
-2574.762271 Hartree
C
v
4.969 cal/mol-K
Entropy
47.420 cal/mol-K
Dipole Moment
0.9313 Debye
Server
class (33736)
CPU time
12.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2574.74845678
1
-2574.74899230
2
-2574.74900806
3
-2574.74900806
4
-2574.74900806
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
250.3048106
8.34926976715
c
250.3048106
8.34926976715
Partial Charges
Atom
Symbol
Charge
1
H
0.133447
2
Br
-0.133447
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SG
2617.5634
11.4268
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?)