GENERAL INFO
Title:
000059984
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37418
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:
-1115.05006964
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3376
2.9371
0.4644
3.2606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.4495
-152.6027
-154.1854
7.3474
6.2827
-2.6446
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1115.05006284
Eh
Zero-point correction
0.491489
Eh
Thermal correction to Energy
0.518808
Eh
Thermal correction to Enthalpy
0.519752
Eh
Thermal correction to Gibbs Free Energy
0.428736
Eh
Sum of electronic and zero-point Energies
-1114.558574
Eh
Sum of electronic and thermal Energies
-1114.531255
Eh
Sum of electronic and thermal Enthalpies
-1114.530311
Eh
Sum of electronic and thermal Free Energies
-1114.621326
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.7401
17.7544
26.8142
32.1157
40.9701
41.5518
48.7331
63.7306
68.4389
86.4598
96.4106
104.8912
108.8431
125.0511
137.5383
156.2930
179.7060
202.8792
206.9970
217.2872
226.3381
229.3817
233.8322
258.3072
271.5406
295.4109
304.1876
341.5566
344.0448
351.0404
403.4764
440.7279
445.6885
454.7013
471.8480
481.0049
512.8362
558.2127
577.1933
590.5110
628.9741
686.8552
709.5336
723.6574
735.5765
741.9279
745.3484
753.7644
758.1408
783.7549
794.9499
812.1697
814.8953
825.9707
852.9417
861.9002
897.6523
903.9900
919.3872
925.1873
932.2177
939.9623
945.2177
975.1770
978.4814
978.7912
989.1067
1005.6897
1026.1126
1041.9828
1042.6597
1043.5545
1076.7856
1082.3785
1098.2694
1104.7363
1107.6884
1124.0093
1125.6125
1133.4525
1138.5721
1146.9521
1147.2133
1167.3275
1173.3739
1193.0515
1196.3627
1213.1596
1223.2990
1241.8156
1254.1446
1259.4964
1272.1303
1272.4707
1277.5462
1278.1568
1284.5567
1288.2540
1294.0033
1305.6370
1307.3793
1315.1035
1332.4476
1345.3731
1345.4375
1349.8902
1356.3002
1372.2511
1376.9545
1387.2445
1391.9579
1394.7246
1399.0998
1441.6588
1451.1717
1460.2618
1463.0775
1466.4584
1467.4892
1469.5921
1470.3944
1474.3554
1474.8283
1476.8617
1477.2247
1482.1345
1484.3161
1489.7923
1492.1500
1521.4877
1603.7052
1611.3671
1652.1711
2816.7781
2820.5534
2837.6903
2949.6768
2962.8011
2968.0995
2972.2371
2976.1957
2977.3392
2992.9252
2998.9879
3003.3372
3004.8363
3006.6276
3006.6800
3010.4909
3012.7619
3030.5085
3044.5970
3056.1919
3058.4763
3069.5656
3071.5519
3071.8898
3074.8312
3077.2055
3078.2898
3135.1202
3152.8899
3168.7730
3188.8286
3518.1102
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2436
3.0140
0.0363
3.2607
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.1894
-153.1200
-152.8958
-9.6613
5.8798
2.3620
Report data
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