GENERAL INFO
Title:
000053748
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35172
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 34 N 2 O 2
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:
-1079.13252284
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2366
-1.7686
2.7802
3.3036
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.2128
-146.1724
-148.6701
-3.2916
5.3708
-0.0827
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1079.13255266
Eh
Zero-point correction
0.513223
Eh
Thermal correction to Energy
0.540195
Eh
Thermal correction to Enthalpy
0.541139
Eh
Thermal correction to Gibbs Free Energy
0.454831
Eh
Sum of electronic and zero-point Energies
-1078.619330
Eh
Sum of electronic and thermal Energies
-1078.592357
Eh
Sum of electronic and thermal Enthalpies
-1078.591413
Eh
Sum of electronic and thermal Free Energies
-1078.677722
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-5.6331
16.8756
25.6397
33.9311
47.4884
50.9899
55.7492
71.2390
75.6468
96.9080
122.6822
136.7969
138.3214
153.0485
162.0076
181.1754
191.7323
198.6935
202.0083
203.4935
214.4779
217.6172
240.3649
256.2318
276.9025
282.8822
313.6640
321.5236
343.2239
350.9231
367.5288
386.0802
424.2835
439.8957
442.2837
451.9267
459.0758
490.8487
503.8834
515.5431
522.5582
561.3652
567.6217
583.8966
615.9834
619.1739
709.0637
715.5503
724.7938
759.3673
771.5142
788.5089
807.4802
810.3247
824.5386
857.4022
881.4755
885.2815
887.1572
915.9225
923.0750
927.5799
933.6951
944.3566
951.9829
967.2299
977.2249
985.8931
988.8559
1000.6606
1018.1569
1035.3563
1044.1652
1049.7278
1070.6104
1076.3413
1087.0094
1092.7679
1102.5334
1114.8446
1127.7631
1129.9802
1153.6353
1155.9880
1168.0642
1170.4469
1183.5578
1189.0144
1210.0684
1214.3195
1218.7008
1251.0564
1253.6639
1262.1649
1283.8817
1288.3328
1292.0132
1294.7030
1304.4185
1323.6389
1336.0376
1342.9022
1344.0294
1345.4481
1352.9942
1358.7898
1364.4968
1367.3721
1376.5842
1383.0450
1383.7970
1386.4006
1395.6480
1398.4328
1412.6011
1422.3215
1451.3211
1455.5130
1457.0480
1459.9525
1461.1726
1463.3826
1467.0789
1469.1664
1470.2630
1470.2819
1477.3559
1478.0745
1480.6497
1480.9337
1483.2036
1495.1172
1501.6984
1503.5293
1587.5770
1595.3014
1623.3837
2815.6255
2834.0427
2960.5113
2968.5973
2970.1159
2971.5416
2975.4346
2975.7290
2980.6116
2988.0504
2988.4790
2989.3620
2989.5280
3009.7997
3016.2030
3029.1235
3045.1227
3047.6329
3051.0695
3054.7026
3060.3589
3061.2363
3066.0537
3068.5748
3077.7238
3079.2194
3080.3993
3081.9093
3086.6905
3094.2612
3109.8985
3117.5415
3126.3079
3164.3887
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1239
2.3393
2.3292
3.3035
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.6886
-146.2704
-148.2675
-3.9890
-4.1106
-0.3128
Report data
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