WebMO Job Summary
406740: H4N(+1) ammonium, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
H
4
N(1+)
Symmetry
TD
Basis
6-311+G(2d,p)
RB3LYP Energy
-56.92048428 Hartree
ZPE
0.049377 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-56.868255 Hartree
Enthalpy
-56.867311 Hartree
Free Energy
-56.888417 Hartree
C
v
6.264 cal/mol-K
Entropy
44.420 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (408310)
CPU time
89.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-56.9150052667
1
-56.9204842800
2
-56.9204842800
3
-56.9204842800
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
178.48246
5.95353402786
b
178.48246
5.95353402786
c
178.48246
5.95353402786
Partial Charges
Atom
Symbol
Charge
1
N
-0.418464
2
H
0.354616
3
H
0.354616
4
H
0.354616
5
H
0.354616
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
T2
1486.6182
155.9386
2
T2
1486.6182
155.9386
3
T2
1486.6182
155.9386
4
E
1725.3424
0.0000
5
E
1725.3424
0.0000
6
A1
3365.2571
0.0000
7
T2
3466.0482
181.8015
8
T2
3466.0482
181.8015
9
T2
3466.0482
181.8015
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA