WebMO Job Summary
110076: H3N opt, 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
H
3
N
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-56.5479475023 Hartree
ZPE
0.034528 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-56.510562 Hartree
Enthalpy
-56.509618 Hartree
Free Energy
-56.531462 Hartree
C
v
6.279 cal/mol-K
Entropy
45.976 cal/mol-K
Dipole Moment
1.9144 Debye
Server
batch (112141)
CPU time
75.9 sec
Geometry Sequence Energies
Step
Energy
0
-56.5405803985
1
-56.5478972318
2
-56.5479460695
3
-56.5479475023
4
-56.5479475023
5
-56.5479475023
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
292.72972
9.76441241894
b
292.72972
9.76441241894
c
189.79611
6.33091677043
Partial Charges
Atom
Symbol
Charge
1
N
-0.887419
2
H
0.295806
3
H
0.295806
4
H
0.295806
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1134.8539
155.4416
2
E
1727.3517
15.2811
3
E
1727.3520
15.2812
4
A1
3434.5709
0.8031
5
E
3565.8462
0.4811
6
E
3565.8463
0.4812
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE.