GENERAL INFO
Title:
000117525
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89477
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 25 N 3 O 4
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:
-936.269742682
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0648
0.1181
0.1963
3.0734
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.1866
-113.5451
-113.3815
-5.4275
12.1253
2.7311
JOB
|
Energies
Energy
Value
Units
SCF Done:
-936.269824171
Eh
Zero-point correction
0.375423
Eh
Thermal correction to Energy
0.398642
Eh
Thermal correction to Enthalpy
0.399586
Eh
Thermal correction to Gibbs Free Energy
0.321091
Eh
Sum of electronic and zero-point Energies
-935.894401
Eh
Sum of electronic and thermal Energies
-935.871182
Eh
Sum of electronic and thermal Enthalpies
-935.870238
Eh
Sum of electronic and thermal Free Energies
-935.948734
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.2126
30.4505
35.2544
45.2878
48.8486
56.1587
71.6727
73.9484
95.9915
101.7018
113.0482
141.9660
160.3169
179.2406
199.8083
213.4875
221.5631
227.1682
265.0207
271.3446
283.4056
301.9043
332.5643
338.3109
377.2327
409.1875
429.6885
463.2798
476.1526
486.0645
493.8286
507.7032
518.1140
521.8266
525.0210
588.0228
615.4342
620.4419
698.5169
699.3397
729.8964
744.9576
773.8018
778.4217
806.1161
808.0279
811.2848
865.2956
880.1475
916.5904
950.7329
976.7383
999.8478
1006.8413
1012.4342
1026.5515
1053.5279
1055.7170
1058.5034
1059.8294
1069.3975
1080.6982
1113.9833
1134.7370
1167.9068
1181.5378
1204.3649
1216.1707
1248.4437
1267.8807
1271.8871
1286.4724
1297.5717
1306.6302
1315.8617
1336.2925
1344.4211
1352.8402
1357.3068
1362.6288
1369.8142
1373.6992
1379.6178
1387.7749
1400.6107
1457.5321
1460.9377
1465.7147
1467.8487
1470.6648
1473.4920
1478.8510
1480.9388
1488.6848
1490.7621
1499.2213
1500.8395
1586.3274
1587.5862
1682.3428
1687.1865
2860.0227
2961.4325
2975.6059
2979.3304
2981.9419
2982.5574
2994.0532
3013.3628
3016.5738
3023.9470
3029.1077
3032.8242
3044.3844
3068.6792
3070.1904
3077.0311
3080.2548
3081.7682
3084.3235
3088.2373
3104.1726
3558.0355
3559.3311
3717.0051
3718.1866
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5178
1.7508
-0.2091
3.0738
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.9614
-111.3931
-117.6164
3.5912
8.0503
8.1684
Report data
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