WebMO Job Summary
124488: C4H4 Td tetrahedrane, 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
C
4
H
4
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-154.636687031 Hartree
ZPE
0.059887 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.573008 Hartree
Enthalpy
-154.572063 Hartree
Free Energy
-154.599507 Hartree
C
v
13.628 cal/mol-K
Entropy
57.759 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (126927)
CPU time
59.7 sec
Geometry Sequence Energies
Step
Energy
0
-154.636687031
1
-154.636687031
2
-154.636687031
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.74020
0.45832373808
b
13.74020
0.45832373808
c
13.74020
0.45832373808
Partial Charges
Atom
Symbol
Charge
1
C
-0.143508
2
C
-0.143508
3
C
-0.143508
4
C
-0.143508
5
H
0.143508
6
H
0.143508
7
H
0.143508
8
H
0.143508
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
579.8187
0.0000
2
E
579.8188
0.0000
3
T2
774.8179
62.1261
4
T2
774.8179
62.1261
5
T2
774.8179
62.1261
6
E
859.1461
0.0000
7
E
859.1461
0.0000
8
T1
886.7191
0.0000
9
T1
886.7191
0.0000
10
T1
886.7191
0.0000
11
T2
1166.2418
1.6993
12
T2
1166.2418
1.6993
13
T2
1166.2418
1.6993
14
A1
1476.8671
0.0000
15
T2
3352.8594
5.9745
16
T2
3352.8594
5.9745
17
T2
3352.8594
5.9745
18
A1
3390.5865
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Everything starts as somebody's daydream. -- Larry Niven