GENERAL INFO
Title:
000055389
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37130
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 28 N 2 O 2
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:
-999.398972843
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7688
1.3002
1.1149
5.0671
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.3972
-136.4779
-139.5623
-5.1528
13.3206
5.4314
JOB
|
Energies
Energy
Value
Units
SCF Done:
-999.398895674
Eh
Zero-point correction
0.438011
Eh
Thermal correction to Energy
0.460247
Eh
Thermal correction to Enthalpy
0.461192
Eh
Thermal correction to Gibbs Free Energy
0.383304
Eh
Sum of electronic and zero-point Energies
-998.960884
Eh
Sum of electronic and thermal Energies
-998.938648
Eh
Sum of electronic and thermal Enthalpies
-998.937704
Eh
Sum of electronic and thermal Free Energies
-999.015591
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.0124
10.7272
20.5913
34.9838
42.1640
57.6522
68.0266
72.5539
75.9692
101.7014
118.6094
124.9158
162.8524
177.9718
215.8880
244.2208
248.4120
275.8291
291.0496
306.2719
321.7182
322.7388
337.5860
356.4385
377.8923
402.3761
403.6177
470.2878
486.6277
497.8103
504.2445
517.9721
582.2498
610.1278
621.7752
632.5862
660.0729
747.6781
754.2064
763.3210
781.4712
796.5843
803.8087
806.8462
830.1988
838.2562
847.5182
857.4774
885.8760
912.8784
927.6825
948.6072
955.7745
959.9050
965.8599
970.3959
977.2917
984.7522
1000.7096
1008.2062
1012.4988
1037.4778
1042.8330
1053.5088
1063.1214
1072.5054
1075.2788
1096.4979
1113.7025
1132.7641
1140.5349
1144.0341
1160.6626
1169.3172
1176.2064
1190.9581
1192.0987
1196.2016
1202.4009
1222.1147
1226.8173
1233.8254
1243.5419
1265.9014
1271.1885
1277.2432
1288.6574
1290.7398
1292.4161
1300.7062
1303.0138
1304.8650
1307.4566
1311.2689
1329.7205
1335.8554
1341.6661
1348.2877
1365.6305
1371.7932
1385.5892
1393.5481
1394.8296
1416.0763
1437.9835
1451.6271
1454.3647
1459.2107
1463.9742
1465.1602
1470.3224
1470.8620
1474.6212
1481.1080
1490.9858
1501.1282
1560.7083
1596.7212
1620.5608
2798.9403
2820.3623
2848.4887
2858.7480
2868.7741
2879.6183
2970.1157
2973.7273
2990.6118
2994.6841
2997.9115
2998.7892
3014.3102
3020.9549
3030.2374
3037.4423
3043.5372
3044.0703
3059.9645
3064.8032
3082.1491
3082.2863
3102.7888
3120.1037
3123.5925
3149.4359
3156.2144
3555.5920
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7569
1.7193
0.3085
5.0675
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.7767
-132.0891
-143.6252
2.9300
13.6517
1.3696
Report data
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