WebMO Job Summary
201: C4O4Fe 2minus, 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
4
FeO
4
(2-)
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-1716.92107879 Hartree
ZPE
0.031667 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1716.879811 Hartree
Enthalpy
-1716.878867 Hartree
Free Energy
-1716.924485 Hartree
C
v
30.606 cal/mol-K
Entropy
96.012 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (1493)
CPU time
71.6 sec
Geometry Sequence Energies
Step
Energy
0
-1716.92107879
1
-1716.92107879
2
-1716.92107879
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.08472
0.03618236453
b
1.08472
0.03618236453
c
1.08472
0.03618236453
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
T2
63.2189
1.4539
2
T2
63.2189
1.4539
3
T2
63.2189
1.4539
4
E
68.2812
0.0000
5
E
68.2812
0.0000
6
T1
342.3844
0.0000
7
T1
342.3844
0.0000
8
T1
342.3844
0.0000
9
A1
489.1858
0.0000
10
E
530.8945
0.0000
11
E
530.8945
0.0000
12
T2
535.6841
39.6837
13
T2
535.6841
39.6837
14
T2
535.6841
39.6837
15
T2
649.5809
104.0486
16
T2
649.5809
104.0486
17
T2
649.5809
104.0486
18
T2
1841.2066
1541.5846
19
T2
1841.2066
1541.5846
20
T2
1841.2066
1541.5846
21
A1
1916.3044
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER