WebMO Job Summary
635195: CH3O2N anti-(aminooxy)formaldehyde (6) -NH2 anti, Ultra_Anharm - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Connectivity int=ultrafine FREQ
Stoichiometry
CH
3
NO
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.140185637 Hartree
ZPE
0.050053 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.085656 Hartree
Enthalpy
-245.084712 Hartree
Free Energy
-245.116577 Hartree
C
v
13.587 cal/mol-K
Entropy
67.064 cal/mol-K
Dipole Moment
3.9813 Debye
Server
default (4204258)
CPU time
358.7 sec
Geometry Sequence Energies
Step
Energy
0
-245.137929901
1
-245.139982605
2
-245.140158710
3
-245.140183861
4
-245.140185577
5
-245.140185632
6
-245.140185636
7
-245.140185637
8
-245.140185637
9
-245.140185637
10
-245.140185637
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
52.30271
1.74463061376
b
4.71422
0.15724945289
c
4.42582
0.14762946438
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
180.5859
1.5526
2
A"
277.8575
74.3181
3
A'
395.7473
3.2596
4
A'
622.4364
4.4154
5
A'
948.0526
22.2473
6
A"
1041.1655
0.0111
7
A'
1058.5468
223.0373
8
A'
1249.7044
125.7726
9
A"
1332.4498
1.3945
10
A'
1364.1117
0.3445
11
A'
1662.3736
40.3903
12
A'
1833.4984
380.9404
13
A'
3020.0791
27.3083
14
A'
3451.8985
1.4361
15
A"
3532.2835
10.9473
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986