WebMO Job Summary
205: C4O4Co minus, Optimize + Vib Freq - Gaussian
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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
CoO
4
(1-)
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-1836.09963145 Hartree
ZPE
0.032227 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1836.057590 Hartree
Enthalpy
-1836.056646 Hartree
Free Energy
-1836.102316 Hartree
C
v
31.350 cal/mol-K
Entropy
96.120 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (1667)
CPU time
83.5 sec
Geometry Sequence Energies
Step
Energy
0
-1836.09501201
1
-1836.09955238
2
-1836.09963145
3
-1836.09963145
4
-1836.09963145
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.09134
0.03640318397
b
1.09134
0.03640318397
c
1.09134
0.03640318397
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
64.7694
0.0000
2
E
64.7694
0.0000
3
T2
77.2400
0.0104
4
T2
77.2400
0.0104
5
T2
77.2400
0.0104
6
T1
305.0519
0.0000
7
T1
305.0519
0.0000
8
T1
305.0519
0.0000
9
A1
471.3382
0.0000
10
E
522.2203
0.0000
11
E
522.2203
0.0000
12
T2
526.8669
13.8377
13
T2
526.8669
13.8377
14
T2
526.8669
13.8377
15
T2
579.4884
92.0376
16
T2
579.4884
92.0376
17
T2
579.4884
92.0376
18
T2
1986.2081
1360.5400
19
T2
1986.2081
1360.5400
20
T2
1986.2081
1360.5400
21
A1
2075.9765
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI