WebMO Job Summary
378593: N2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
N
2
Symmetry
D*H
Basis
6-31G(d)
RPBE1PBE Energy
-109.400280165 Hartree
ZPE
0.005689 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-109.392230 Hartree
Enthalpy
-109.391286 Hartree
Free Energy
-109.413036 Hartree
C
v
4.970 cal/mol-K
Entropy
45.776 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (389430)
CPU time
4.1 sec
Geometry Sequence Energies
Step
Energy
0
-109.398096102
1
-109.400280165
2
-109.400280165
3
-109.400280165
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
59.3753987
1.98055011444
c
59.3753987
1.98055011444
Partial Charges
Atom
Symbol
Charge
1
N
0.000000
2
N
0.000000
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SGG
2497.2738
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922.