GENERAL INFO
Title:
000109436
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85328
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 25 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:
-822.948976996
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2245
-0.6857
5.1481
5.1984
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.3046
-117.2760
-102.6486
0.7698
0.3299
-3.6814
JOB
|
Energies
Energy
Value
Units
SCF Done:
-822.948928664
Eh
Zero-point correction
0.363259
Eh
Thermal correction to Energy
0.384028
Eh
Thermal correction to Enthalpy
0.384973
Eh
Thermal correction to Gibbs Free Energy
0.311664
Eh
Sum of electronic and zero-point Energies
-822.585669
Eh
Sum of electronic and thermal Energies
-822.564900
Eh
Sum of electronic and thermal Enthalpies
-822.563956
Eh
Sum of electronic and thermal Free Energies
-822.637264
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.1291
25.9106
33.3343
47.9589
53.6595
66.6957
80.8905
95.7132
107.6806
180.1541
187.4697
212.5252
216.3813
225.8297
259.5016
267.6884
275.1112
294.7633
298.2312
309.8865
314.5998
321.7644
333.4031
353.0175
388.2531
405.0121
414.4727
434.7176
439.2373
465.9007
541.2416
546.5588
655.4221
796.9428
832.3535
834.1634
864.8345
871.7946
892.3223
900.7313
910.5178
928.4673
930.0844
959.4655
1014.6929
1017.8530
1038.5383
1045.1917
1060.3568
1063.8395
1065.1655
1066.1804
1075.3577
1093.3059
1100.4108
1112.4500
1124.6746
1130.0547
1170.4242
1188.7919
1196.4131
1224.7190
1233.7420
1235.2136
1238.6327
1266.0483
1275.5963
1283.3807
1292.9614
1296.3246
1302.1592
1310.7260
1313.8126
1342.4744
1346.8241
1356.0949
1367.1078
1370.2952
1372.3180
1383.2214
1389.7903
1394.8361
1412.9366
1414.7093
1454.3875
1456.5385
1459.7425
1466.1097
1467.3317
1468.1060
1469.7495
1472.5311
1475.7713
1478.2541
1478.7454
2645.4561
2646.7872
2676.1245
2824.2647
2825.8221
2833.4948
2943.3613
2945.3434
2971.6226
2993.2288
2993.6080
3034.4321
3035.4600
3042.2019
3050.3949
3051.2584
3055.4284
3093.3300
3094.1121
3108.1155
3108.6640
3109.7900
3540.7510
3541.1578
3557.5677
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1233
0.6391
-5.1578
5.1987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.9166
-117.6402
-102.9181
-1.1201
-0.2712
-3.7643
Report data
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