WebMO Job Summary
30851: HBr, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
BrH
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-2572.30128444 Hartree
ZPE
0.005903 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2572.293021 Hartree
Enthalpy
-2572.292077 Hartree
Free Energy
-2572.314625 Hartree
C
v
4.969 cal/mol-K
Entropy
47.458 cal/mol-K
Dipole Moment
1.0152 Debye
Server
batch (31069)
CPU time
7.7 sec
Geometry Sequence Energies
Step
Energy
0
-2572.30107779
1
-2572.30127802
2
-2572.30128444
3
-2572.30128444
4
-2572.30128444
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
245.5433416
8.19044425727
c
245.5433416
8.19044425727
Partial Charges
Atom
Symbol
Charge
1
H
0.230619
2
Br
-0.230619
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
2591.1960
3.3581
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974