WebMO Job Summary
378594: NH3, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
3
N
Symmetry
C3V
Basis
6-31G(d)
RPBE1PBE Energy
-56.4772659271 Hartree
ZPE
0.034979 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-56.439428 Hartree
Enthalpy
-56.438484 Hartree
Free Energy
-56.460320 Hartree
C
v
6.287 cal/mol-K
Entropy
45.958 cal/mol-K
Dipole Moment
1.9400 Debye
Server
batch (389431)
CPU time
5.6 sec
Geometry Sequence Energies
Step
Energy
0
-56.4772560490
1
-56.4772659271
2
-56.4772659271
3
-56.4772659271
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
295.39717
9.85338897351
b
295.39717
9.85338897351
c
190.25126
6.34609894022
Partial Charges
Atom
Symbol
Charge
1
N
-0.944712
2
H
0.314904
3
H
0.314904
4
H
0.314904
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1124.5807
175.0653
2
E
1731.2488
18.4769
3
E
1731.2490
18.4771
4
A1
3493.8463
0.1352
5
E
3636.5379
0.0758
6
E
3636.5384
0.0758
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG