GENERAL INFO
Title:
000058548
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35316
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 23 N 3 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:
-823.761287833
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4623
1.1622
0.0502
1.8686
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.7252
-113.0927
-113.0952
8.1731
0.4771
1.8819
JOB
|
Energies
Energy
Value
Units
SCF Done:
-823.761285178
Eh
Zero-point correction
0.358430
Eh
Thermal correction to Energy
0.378854
Eh
Thermal correction to Enthalpy
0.379798
Eh
Thermal correction to Gibbs Free Energy
0.306856
Eh
Sum of electronic and zero-point Energies
-823.402855
Eh
Sum of electronic and thermal Energies
-823.382431
Eh
Sum of electronic and thermal Enthalpies
-823.381487
Eh
Sum of electronic and thermal Free Energies
-823.454430
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.6478
22.1433
41.9887
44.6172
57.6714
75.1506
86.9247
91.5822
99.0479
138.9331
178.2324
184.1367
215.2860
224.6233
236.8311
261.4705
265.3257
288.9434
296.7741
323.8778
374.7787
392.2966
410.2286
415.8699
456.5192
490.6956
506.7604
528.5085
554.2421
592.2732
601.9114
647.6862
683.6033
691.9030
733.5276
740.9208
745.2152
816.7323
827.4131
853.6130
861.4578
884.9414
887.7886
915.5863
915.9062
941.8779
944.9458
950.6204
957.0369
1001.4762
1010.5236
1035.3439
1046.3373
1047.8749
1060.8022
1085.2986
1092.3373
1108.4182
1122.3612
1132.5155
1158.2651
1166.7536
1174.4388
1206.6327
1208.1154
1216.0545
1248.3244
1254.5105
1274.6769
1286.1342
1287.9028
1299.9698
1311.3088
1325.9248
1358.5240
1369.9680
1371.3386
1386.4800
1389.2567
1397.2432
1406.9703
1410.5131
1437.9320
1467.1034
1469.0188
1470.7309
1472.6381
1476.7030
1479.5207
1483.5181
1489.3798
1496.6290
1504.9079
1520.0119
1587.9431
1618.4563
1629.9192
2965.6927
2969.2117
2970.0913
2973.3585
2974.3068
2990.7884
2992.0252
3018.9973
3023.9171
3046.6352
3049.3955
3051.1752
3061.0848
3068.4022
3075.5516
3080.2363
3082.2754
3094.0946
3123.5402
3143.8395
3150.0664
3545.1992
3548.7522
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1385
1.3816
-0.5357
1.8687
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.3450
-107.3106
-114.6937
8.6277
-3.6738
0.0542
Report data
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