GENERAL INFO
Title:
000124727
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90631
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 33 N 1 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:
-720.292920228
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2435
-0.2683
-4.1713
4.3609
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.5110
-106.2546
-115.7370
-1.1640
-23.1938
3.9725
JOB
|
Energies
Energy
Value
Units
SCF Done:
-720.292848566
Eh
Zero-point correction
0.456362
Eh
Thermal correction to Energy
0.478497
Eh
Thermal correction to Enthalpy
0.479441
Eh
Thermal correction to Gibbs Free Energy
0.402580
Eh
Sum of electronic and zero-point Energies
-719.836487
Eh
Sum of electronic and thermal Energies
-719.814351
Eh
Sum of electronic and thermal Enthalpies
-719.813407
Eh
Sum of electronic and thermal Free Energies
-719.890268
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1.8517
15.1020
27.1600
39.6255
40.6514
59.0136
68.6202
84.8508
89.4985
105.8177
132.6145
135.7616
139.4648
152.7670
188.0005
196.7182
214.2861
231.2746
234.8143
249.6707
281.5171
303.3284
322.6492
345.1822
363.0587
385.9998
410.1004
420.6439
466.4920
473.6854
484.0711
516.4456
551.8541
648.4472
719.4087
722.2466
731.1313
752.7879
770.9624
804.5518
814.3996
850.9696
869.8060
886.1030
890.2366
899.7476
914.2267
931.7127
971.7399
988.9933
992.0746
1013.7673
1025.3517
1032.3275
1038.9036
1062.6265
1067.3298
1079.5881
1079.8630
1092.2627
1100.1198
1116.1160
1127.8456
1143.9092
1162.2114
1179.6887
1187.6476
1201.3642
1203.9814
1212.1859
1224.6055
1243.2595
1253.1075
1260.1176
1275.1238
1280.0747
1282.1286
1286.1129
1291.9991
1293.8061
1294.4112
1315.1551
1318.1781
1329.6826
1341.2146
1352.7518
1353.8220
1356.9831
1360.8483
1374.3034
1387.8502
1391.4673
1414.6958
1431.2633
1449.4178
1457.9126
1459.0330
1460.2958
1461.8842
1463.0326
1464.5774
1467.0462
1473.0895
1476.6955
1478.1785
1480.1844
1485.1138
1487.1179
1488.3637
1489.0030
1506.7689
2947.6330
2948.1973
2949.7017
2950.9313
2953.7644
2955.3503
2959.9430
2964.2907
2967.2534
2970.9440
2972.4234
2980.7749
2984.3702
2985.0020
2987.4694
2988.8220
2991.5551
2995.0566
3000.4310
3011.9249
3022.0245
3024.4880
3033.9218
3041.6302
3059.9683
3067.2497
3070.0761
3088.2364
3103.6960
3113.1518
3119.8657
3163.6354
3167.7523
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2475
0.5559
-4.1415
4.3609
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.5509
-105.7335
-116.2439
-2.7366
23.0367
-3.3306
Report data
This HTML file