GENERAL INFO
Title:
000109358
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85396
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 31 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:
-902.662406662
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6712
2.7205
3.0801
4.4363
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-171.4210
-120.3768
-115.2340
-11.0835
-6.4575
-3.3654
JOB
|
Energies
Energy
Value
Units
SCF Done:
-902.662399516
Eh
Zero-point correction
0.440456
Eh
Thermal correction to Energy
0.465068
Eh
Thermal correction to Enthalpy
0.466012
Eh
Thermal correction to Gibbs Free Energy
0.383309
Eh
Sum of electronic and zero-point Energies
-902.221943
Eh
Sum of electronic and thermal Energies
-902.197331
Eh
Sum of electronic and thermal Enthalpies
-902.196387
Eh
Sum of electronic and thermal Free Energies
-902.279091
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.2112
16.3843
21.8314
37.1955
45.3236
48.2687
54.7284
62.2121
67.7980
84.0940
109.2969
120.1166
142.9855
156.2330
174.1828
177.6507
196.5494
198.2876
222.1245
230.1291
239.3471
271.4256
282.3219
298.9249
308.5909
313.9301
324.9688
345.4374
356.9753
395.4099
401.3881
424.2880
428.5780
435.8894
456.9658
482.0760
500.1298
537.1507
552.2555
679.5206
681.5651
797.6672
816.7040
821.2966
834.6271
840.1256
849.6764
896.8908
903.1270
910.2628
919.5892
926.9365
928.9461
995.5151
1016.1416
1024.0049
1036.3217
1051.0161
1054.1340
1064.4206
1066.4508
1070.2643
1089.9026
1095.6961
1100.0827
1125.9709
1127.6469
1141.3412
1150.8345
1159.1260
1175.5857
1180.7852
1198.3487
1218.3856
1229.7013
1236.4729
1245.0750
1255.7783
1262.5850
1270.6184
1274.1647
1288.5560
1292.9172
1308.8169
1310.1272
1328.2584
1331.4417
1355.4318
1360.8622
1364.2409
1365.6289
1370.9687
1371.9909
1377.0198
1381.2622
1394.5037
1399.3261
1405.8145
1450.0996
1452.9513
1460.5391
1461.0569
1462.8002
1464.3011
1468.8771
1469.8490
1473.2771
1475.7058
1476.3571
1478.0343
1483.6113
1490.7722
1495.9762
2810.7431
2823.2294
2830.6627
2835.1588
2847.9102
2856.2189
2908.3659
2909.1191
2942.6544
2968.0876
2992.6762
2995.0623
3007.8106
3022.3456
3024.8496
3026.5360
3039.0056
3042.2918
3044.2607
3054.9845
3071.0211
3092.9366
3095.7850
3097.8760
3104.1166
3106.5480
3420.1847
3423.4982
3539.8603
3541.7187
3546.2560
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6481
-2.9781
-2.8452
4.4363
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-171.5436
-120.7862
-114.6201
11.3959
5.3382
-2.7875
Report data
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