WebMO Job Summary
254281: C2H2Cl2 trans, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
2
Cl
2
Symmetry
C2H
Basis
6-31G(d)
RB3LYP Energy
-997.778393809 Hartree
ZPE
0.033997 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-997.739866 Hartree
Enthalpy
-997.738921 Hartree
Free Energy
-997.771892 Hartree
C
v
13.823 cal/mol-K
Entropy
69.393 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259628)
CPU time
22.2 sec
Geometry Sequence Energies
Step
Energy
0
-997.775191921
1
-997.778318280
2
-997.778391524
3
-997.778393809
4
-997.778393809
5
-997.778393809
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
52.91303
1.76498869761
b
1.51251
0.05045190296
c
1.47048
0.04904993307
Partial Charges
Atom
Symbol
Charge
1
C
-0.211611
2
C
-0.211611
3
H
0.210689
4
Cl
0.000923
5
H
0.210689
6
Cl
0.000923
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
214.2748
0.5304
2
BU
238.3114
3.7273
3
AG
350.3731
0.0000
4
BG
782.1666
0.0000
5
BU
815.6054
134.9661
6
AG
853.2845
0.0000
7
AU
935.3200
63.6208
8
BU
1242.1572
20.5254
9
AG
1318.3985
0.0000
10
AG
1666.3582
0.0000
11
BU
3251.7492
13.8072
12
AG
3254.8290
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890