GENERAL INFO
Title:
000054488
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34796
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 32 N 2 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:
-1115.03346425
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3704
3.9998
-2.2067
4.5832
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.1155
-151.2929
-151.7891
-4.6509
3.6369
-2.3453
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1115.03346322
Eh
Zero-point correction
0.491542
Eh
Thermal correction to Energy
0.517927
Eh
Thermal correction to Enthalpy
0.518872
Eh
Thermal correction to Gibbs Free Energy
0.430833
Eh
Sum of electronic and zero-point Energies
-1114.541921
Eh
Sum of electronic and thermal Energies
-1114.515536
Eh
Sum of electronic and thermal Enthalpies
-1114.514592
Eh
Sum of electronic and thermal Free Energies
-1114.602630
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-21.5088
17.8078
22.1286
24.5990
31.5714
42.7302
53.7854
59.1834
62.5115
70.5265
79.7543
90.0188
110.2224
121.1365
127.1426
135.4629
144.7175
159.8345
187.3713
212.3876
231.3001
244.3696
247.0932
256.4506
293.5917
300.3160
307.0388
335.7490
354.8887
369.2918
382.1161
413.8446
429.5899
457.9851
522.7173
544.8071
586.2144
600.8810
610.6752
641.7547
666.2597
691.3715
722.3137
728.3182
746.5781
763.2514
788.7935
795.4727
805.5965
815.3486
825.8359
850.0422
871.1629
874.7086
878.1615
886.4398
891.3056
897.2484
905.0991
909.9012
947.2286
948.2438
964.2238
965.5982
988.7244
990.5743
991.1081
1002.7820
1029.7687
1045.7539
1048.6269
1054.7106
1063.2928
1078.7687
1086.4009
1087.3575
1100.6163
1108.8761
1124.1044
1142.0542
1148.4517
1157.2379
1174.4047
1177.7795
1184.9198
1196.6899
1200.1251
1202.2887
1207.1039
1207.7104
1224.2561
1231.2548
1243.4912
1254.7058
1269.5181
1273.1953
1285.3984
1290.4085
1292.3431
1299.9730
1300.5782
1310.3739
1311.9543
1319.3864
1336.1836
1340.1605
1349.8396
1351.1674
1365.8556
1381.4701
1388.5395
1391.6165
1396.3761
1446.9716
1449.1432
1457.0680
1461.2860
1464.2712
1466.6444
1468.3584
1471.4314
1477.9360
1478.0326
1478.9609
1481.9297
1483.5979
1484.2237
1488.5358
1501.1280
1539.7078
1603.6101
1620.6829
1662.7116
2838.4845
2846.4416
2859.9630
2910.6175
2923.4478
2952.0489
2960.4283
2968.0169
2970.4686
2971.3892
2988.5879
2989.9765
2996.0226
3010.3265
3013.5243
3019.8892
3020.9888
3030.7944
3033.9007
3040.0379
3042.4467
3054.9209
3066.4257
3068.5415
3069.3359
3091.2573
3110.6164
3117.7430
3136.0929
3161.2214
3186.4146
3295.1388
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3898
3.7709
2.5766
4.5837
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.2683
-152.0436
-151.5296
5.4007
4.0812
2.1500
Report data
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