GENERAL INFO
Title:
000104494
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87163
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 27 N 1 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:
-1095.40422690
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2355
0.9573
2.2870
3.3383
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.2704
-145.4933
-148.4821
-5.3667
0.5297
0.7863
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1095.40423992
Eh
Zero-point correction
0.434650
Eh
Thermal correction to Energy
0.459956
Eh
Thermal correction to Enthalpy
0.460901
Eh
Thermal correction to Gibbs Free Energy
0.375571
Eh
Sum of electronic and zero-point Energies
-1094.969590
Eh
Sum of electronic and thermal Energies
-1094.944284
Eh
Sum of electronic and thermal Enthalpies
-1094.943339
Eh
Sum of electronic and thermal Free Energies
-1095.028668
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0877
17.5152
25.2039
29.8867
42.3915
47.8594
53.5825
60.0263
74.8294
79.8457
101.8148
110.2219
163.6839
174.1524
203.0380
215.9027
223.9679
231.2173
260.0966
274.9211
281.4303
282.8047
297.0034
305.7625
333.1271
354.8266
400.0151
402.6107
403.5098
405.5660
446.4571
484.9505
493.2947
512.3433
528.1882
557.1473
614.6963
615.2989
616.8584
623.5293
631.6751
684.8377
707.1528
707.8701
723.8700
743.3095
763.7971
772.8681
774.7135
786.7396
802.0715
828.1819
857.4968
860.2762
878.5846
891.7131
900.7873
924.7053
935.5785
946.8615
974.5806
979.8701
984.1786
989.8632
989.9287
997.7258
1000.2923
1008.8743
1026.5049
1028.2371
1037.2828
1041.8098
1060.2265
1067.9628
1076.4864
1081.3443
1088.5257
1094.7417
1116.8660
1135.2979
1167.0695
1171.5271
1172.6749
1182.3422
1188.1769
1192.9245
1193.8663
1204.6376
1249.0095
1257.6643
1279.5376
1300.5247
1305.6234
1314.0717
1321.6486
1324.9614
1336.7042
1342.6098
1369.8656
1372.3120
1376.5697
1378.7931
1384.1944
1385.2108
1389.8230
1432.7214
1434.4079
1437.4751
1447.3070
1458.5136
1466.7821
1473.0920
1476.8593
1479.4191
1481.3721
1481.5606
1490.2548
1499.7977
1588.8884
1592.0711
1599.0752
1608.8977
1612.7968
2877.8270
2920.9930
2977.5826
2984.1051
2991.5552
3018.8789
3023.5713
3039.0928
3043.4686
3047.0981
3073.0904
3077.5029
3081.5417
3089.5896
3098.7564
3119.9021
3120.7020
3129.0977
3130.1761
3134.4665
3141.8157
3142.4593
3154.8003
3158.3056
3167.0127
3175.4269
3379.6326
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3394
1.1380
-2.0914
3.3379
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.2784
-145.3609
-148.0971
5.1379
1.6389
-0.3939
Report data
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