GENERAL INFO
Title:
000108562
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85899
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 29 N 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:
-866.313623628
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6109
12.3374
-2.0072
12.6030
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.8076
-189.6930
-135.5029
4.9841
-1.2071
0.0314
JOB
|
Energies
Energy
Value
Units
SCF Done:
-866.313684715
Eh
Zero-point correction
0.433332
Eh
Thermal correction to Energy
0.459029
Eh
Thermal correction to Enthalpy
0.459973
Eh
Thermal correction to Gibbs Free Energy
0.372818
Eh
Sum of electronic and zero-point Energies
-865.880352
Eh
Sum of electronic and thermal Energies
-865.854655
Eh
Sum of electronic and thermal Enthalpies
-865.853711
Eh
Sum of electronic and thermal Free Energies
-865.940866
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.3835
19.7192
26.8100
31.6742
49.1062
50.6603
56.2034
60.9174
69.0447
89.5387
97.8657
120.4186
122.6768
127.4581
130.8350
132.2988
145.9871
189.0469
197.2440
226.7923
231.6358
236.2909
252.9006
279.1053
314.3309
320.4815
341.4715
359.1029
376.7231
389.2872
437.7778
451.8885
471.4498
479.2399
502.1197
563.9968
591.3123
613.9910
630.6944
721.7471
726.2511
731.1264
752.0008
766.5401
808.2667
823.7782
837.4533
856.8482
869.7231
886.9193
889.5715
895.6036
900.2427
934.1931
966.9082
972.4196
984.7824
1012.1473
1025.6081
1028.9783
1070.1098
1078.0802
1078.4459
1081.9790
1100.0517
1116.5136
1122.9414
1123.3457
1152.9848
1157.5704
1197.5976
1203.5529
1216.7425
1231.0500
1249.7707
1251.5928
1259.0193
1268.2755
1275.3302
1284.9508
1289.4313
1290.8686
1293.5879
1294.5759
1312.0341
1312.9263
1321.0703
1337.8145
1345.8690
1353.2135
1354.7090
1361.8852
1364.4469
1368.2683
1389.9400
1390.7182
1409.7258
1453.9842
1457.3683
1463.7739
1464.1607
1469.2233
1469.6244
1469.7600
1477.2935
1477.7004
1478.5908
1479.9062
1487.4270
1488.1998
1491.0837
1572.2815
1636.5311
2148.7971
2162.9767
2949.1337
2951.1690
2955.8529
2957.8821
2966.7193
2967.4293
2970.3935
2973.9549
2974.2586
2980.4817
2990.7874
2991.9801
2992.9612
2996.9394
3005.5183
3006.3715
3024.0290
3030.1287
3040.3156
3045.6944
3062.3272
3069.6958
3070.3247
3071.0235
3073.6166
3074.9177
3109.1029
3111.3162
3144.2870
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.5742
-10.4740
-2.4280
12.6024
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.1298
-178.1831
-135.7695
27.3701
2.5899
-2.0009
Report data
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