WebMO Job Summary
180: CNNi(CO)3minus, 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
NNiO
3
(1-)
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-1941.12358079 Hartree
ZPE
0.030863 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1941.081966 Hartree
Enthalpy
-1941.081022 Hartree
Free Energy
-1941.130360 Hartree
C
v
33.300 cal/mol-K
Entropy
103.840 cal/mol-K
Dipole Moment
5.5041 Debye
Server
localhost (207)
CPU time
240.4 sec
Geometry Sequence Energies
Step
Energy
0
-1941.11586704
1
-1941.12248191
2
-1941.12343444
3
-1941.12352247
4
-1941.12355296
5
-1941.12356691
6
-1941.12357943
7
-1941.12358079
8
-1941.12358079
9
-1941.12358079
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.08338
0.03613766695
b
1.08338
0.03613766695
c
1.04081
0.03471768459
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
?A
51.3542
0.7616
2
?A
51.3542
0.7616
3
?B
62.6527
0.5806
4
?A
69.4346
2.3558
5
?A
69.4346
2.3559
6
?A
233.9425
0.0108
7
?A
233.9431
0.0108
8
?B
235.5185
0.0000
9
?B
384.0043
11.2435
10
?A
414.9413
18.3494
11
?A
414.9414
18.3494
12
?B
457.2761
0.0194
13
?A
473.4431
33.2141
14
?A
473.4432
33.2138
15
?B
500.6147
21.4890
16
?A
503.1679
8.2057
17
?A
503.1682
8.2062
18
?A
2035.4079
1301.7479
19
?A
2035.4079
1301.7557
20
?B
2107.2208
179.3689
21
?B
2236.5305
30.6233
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman