GENERAL INFO
Title:
000104681
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87041
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 34 N 2 O 1
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:
-775.620824609
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4276
1.7486
2.5972
3.1601
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.0631
-115.1401
-117.9699
3.9369
16.4333
-3.8652
JOB
|
Energies
Energy
Value
Units
SCF Done:
-775.620752812
Eh
Zero-point correction
0.472935
Eh
Thermal correction to Energy
0.497299
Eh
Thermal correction to Enthalpy
0.498243
Eh
Thermal correction to Gibbs Free Energy
0.413980
Eh
Sum of electronic and zero-point Energies
-775.147818
Eh
Sum of electronic and thermal Energies
-775.123454
Eh
Sum of electronic and thermal Enthalpies
-775.122510
Eh
Sum of electronic and thermal Free Energies
-775.206773
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-19.8456
12.1251
18.4634
24.8251
30.5328
47.3413
52.3256
61.7187
80.9281
84.9666
90.6944
107.8302
111.5102
128.0083
133.5713
138.1990
142.2245
149.6593
154.2858
204.1386
210.7593
232.0621
239.6144
249.6603
283.0594
339.8803
345.6259
395.7032
404.6784
438.9109
463.7954
479.1892
519.4856
522.3808
590.6985
672.1439
722.6500
741.9971
769.6789
775.2077
785.7989
814.4551
861.4569
867.1342
882.5352
910.6152
911.9410
933.2152
950.3150
954.5646
964.2474
999.8088
1016.0763
1022.1108
1032.7887
1042.0020
1057.0831
1069.3153
1071.5765
1079.1584
1081.2406
1091.4291
1098.9823
1107.5973
1115.5986
1139.2892
1144.3284
1152.5094
1165.4269
1176.5482
1183.9694
1207.2559
1220.3716
1222.9191
1223.4003
1253.6578
1260.9373
1263.9161
1265.9825
1273.1674
1276.4163
1277.2262
1286.3066
1289.2894
1292.7216
1300.1215
1303.4416
1327.6592
1331.5157
1344.1919
1350.5289
1353.8791
1360.8321
1374.0579
1388.1776
1391.6794
1395.3774
1408.0525
1452.0236
1454.2635
1461.2334
1465.3210
1467.6085
1468.1488
1468.8099
1472.4313
1474.2201
1478.5395
1481.6396
1484.2776
1487.4122
1488.5852
1492.1184
1495.9504
1501.4153
1636.5162
2825.7739
2835.0996
2860.2881
2894.7051
2906.1844
2943.8431
2944.8472
2945.5205
2950.8999
2951.0349
2951.9681
2955.0335
2963.5967
2964.6964
2969.1419
2981.7181
2987.2765
2988.1175
2989.9047
2994.2757
2995.6597
3010.9234
3012.1865
3036.3178
3056.3236
3056.4222
3063.8102
3065.5870
3066.2290
3069.0555
3073.2689
3421.1638
3453.9887
3582.3002
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4383
-1.9541
-2.4442
3.1598
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.9265
-115.8804
-117.5425
-5.2241
-15.9585
-4.1543
Report data
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