GENERAL INFO
Title:
000056490
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36472
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 27 N 3 O 3
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-976.392644548
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5182
7.5409
5.1974
9.8110
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.2389
-130.9276
-131.3266
-2.5417
5.0358
-7.6761
JOB
|
Energies
Energy
Value
Units
SCF Done:
-976.392615815
Eh
Zero-point correction
0.406844
Eh
Thermal correction to Energy
0.431679
Eh
Thermal correction to Enthalpy
0.432623
Eh
Thermal correction to Gibbs Free Energy
0.351334
Eh
Sum of electronic and zero-point Energies
-975.985772
Eh
Sum of electronic and thermal Energies
-975.960937
Eh
Sum of electronic and thermal Enthalpies
-975.959993
Eh
Sum of electronic and thermal Free Energies
-976.041282
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.2151
27.6324
31.4409
53.2482
68.4689
70.9683
76.9543
92.4687
101.6103
121.9483
134.0153
144.8121
156.0056
163.7854
178.5286
184.7291
204.6718
213.1747
230.1701
235.5442
249.2436
251.9582
255.7962
260.9225
284.4656
317.3661
335.0498
336.2234
347.7155
358.6053
406.8995
420.6265
462.7106
473.6797
493.2665
510.2209
585.1801
606.6417
659.2648
697.8919
710.4495
730.4653
771.3080
783.9762
813.0696
817.6327
831.8661
844.0376
856.6936
893.5341
910.7419
927.5128
939.4915
960.8932
967.3010
993.4303
996.0583
1032.0453
1040.8752
1044.1842
1051.7181
1059.5941
1076.4161
1086.1879
1098.5756
1112.2937
1120.9304
1129.0937
1140.5281
1144.1280
1169.3048
1190.1060
1204.6505
1221.4711
1251.3219
1252.3144
1260.5598
1273.0848
1300.3154
1309.9527
1331.1038
1337.5610
1343.4257
1378.1592
1382.3972
1390.2819
1397.5266
1399.6835
1401.9896
1419.1754
1422.3403
1445.1560
1451.7117
1456.1439
1459.6983
1462.8922
1464.7038
1468.7131
1469.9470
1470.4061
1471.2919
1476.8365
1478.6488
1480.2411
1481.7522
1483.8609
1486.8555
1494.9068
1499.5082
1620.6487
1638.7335
2780.3526
2830.0465
2848.3702
2933.9634
2942.2913
2966.9471
2972.2172
2981.7989
2985.5371
2986.6377
2990.8331
2992.2747
3001.7361
3033.1857
3034.7018
3049.1188
3059.0542
3065.4183
3077.0225
3082.0238
3089.8390
3090.3321
3093.9819
3096.5334
3100.3281
3105.6962
3284.0039
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7434
9.6362
0.5987
9.8109
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.1970
-137.9091
-125.4713
5.2084
5.4239
-2.8400
Report data
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