WebMO Job Summary
567367: 2. Br, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
Br(2)
Symmetry
OH
Basis
CC-pVTZ
UM062X Energy
-2574.19843029 Hartree
ZPE
0.000000 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2574.197014 Hartree
Enthalpy
-2574.196070 Hartree
Free Energy
-2574.215260 Hartree
C
v
2.981 cal/mol-K
Entropy
40.390 cal/mol-K
Dipole Moment
0.0000 Debye
Server
chem344 (2213759)
CPU time
45.8 sec
Geometry Sequence Energies
Step
Energy
0
-2574.19843029
1
-2574.19843029
2
-2574.19843029
Animation speed
Loop
None
Loop
Cycle
Partial Charges
Atom
Symbol
Charge
1
Br
0.000000
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL