GENERAL INFO
Title:
000054185
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34929
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 25 N 1 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:
-903.920270830
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9631
-1.2762
-0.2045
3.2328
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.1587
-114.8296
-120.4994
-12.0839
-4.8828
2.4772
JOB
|
Energies
Energy
Value
Units
SCF Done:
-903.920266865
Eh
Zero-point correction
0.382017
Eh
Thermal correction to Energy
0.404923
Eh
Thermal correction to Enthalpy
0.405868
Eh
Thermal correction to Gibbs Free Energy
0.325650
Eh
Sum of electronic and zero-point Energies
-903.538250
Eh
Sum of electronic and thermal Energies
-903.515343
Eh
Sum of electronic and thermal Enthalpies
-903.514399
Eh
Sum of electronic and thermal Free Energies
-903.594617
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.0414
19.2768
27.5565
38.3355
50.2154
60.6632
70.0287
74.3846
87.7530
99.9663
107.1747
118.7974
146.2204
157.1599
171.8765
205.4054
214.3359
246.1697
266.9048
271.2034
284.9354
288.0080
306.1319
345.3658
378.2649
406.0164
408.3387
442.7907
478.1739
478.7926
498.2391
529.7268
631.1754
641.6618
679.3573
738.3235
741.8094
770.9850
781.1849
798.8830
799.3416
810.9975
814.8442
845.0832
850.2076
870.1693
895.3015
940.1836
975.4139
982.1214
999.1189
1010.8598
1017.7235
1023.3136
1034.7917
1058.6412
1064.7644
1065.2933
1072.3801
1086.6559
1092.9844
1112.2684
1116.5404
1117.8949
1136.3813
1160.7685
1179.9101
1204.0409
1204.4973
1215.1789
1235.7248
1246.4350
1248.8522
1273.0747
1287.7004
1295.6129
1314.0273
1331.2194
1338.6587
1351.0720
1358.7893
1369.4948
1375.5118
1384.5965
1386.8055
1399.9413
1406.9835
1413.3242
1457.0323
1462.1249
1464.1239
1466.1871
1471.7899
1474.0422
1476.3597
1480.6745
1482.9075
1487.0295
1490.1782
1497.7693
1503.4219
1574.8371
1616.5202
1624.5788
2862.0810
2899.1476
2911.3663
2934.0455
2937.9019
2977.3539
2983.3964
2990.6146
2991.6755
2994.9133
3007.9487
3014.9517
3038.9171
3048.6289
3065.7133
3072.6297
3076.8287
3080.7273
3088.3327
3091.3176
3106.1585
3118.9713
3159.7826
3163.9763
3184.9322
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9851
1.1895
0.3535
3.2327
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.4975
-113.4092
-121.4917
-13.2094
-0.5809
0.0811
Report data
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