GENERAL INFO
Title:
000057016
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36181
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 29 N 1 O 4
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:
-1171.72290100
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.4028
0.7461
-1.0430
6.5300
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.4410
-144.2255
-155.4697
-5.5723
-5.4316
-5.7410
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1171.72274178
Eh
Zero-point correction
0.458241
Eh
Thermal correction to Energy
0.485568
Eh
Thermal correction to Enthalpy
0.486512
Eh
Thermal correction to Gibbs Free Energy
0.397521
Eh
Sum of electronic and zero-point Energies
-1171.264500
Eh
Sum of electronic and thermal Energies
-1171.237174
Eh
Sum of electronic and thermal Enthalpies
-1171.236229
Eh
Sum of electronic and thermal Free Energies
-1171.325221
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-25.6188
8.8502
24.3627
31.2844
41.3888
48.0948
51.3650
61.3839
71.9745
82.8460
86.3712
100.3589
110.6881
127.9178
143.3719
160.3040
169.1052
173.7626
203.3305
212.6484
216.6075
222.3490
232.3666
266.6239
274.0862
285.0264
299.4147
307.9709
320.4403
339.1712
344.4515
390.9501
402.4510
416.6966
437.7569
454.9268
487.1280
496.1031
534.3450
545.4895
567.9413
603.2369
607.7551
636.2444
653.6210
690.0614
694.4467
720.5284
736.3833
769.2698
773.0492
785.2714
791.2942
793.9325
803.7666
825.5705
861.8470
870.9054
893.0202
905.9845
912.2338
925.7464
937.9749
941.7387
962.3046
973.8785
977.8968
985.5036
998.5524
1018.4206
1028.3072
1039.7558
1043.5078
1048.7585
1058.4885
1063.3326
1066.8234
1083.2055
1084.9649
1091.0328
1110.7485
1114.7731
1126.7870
1147.9449
1151.1950
1161.9468
1184.7133
1195.9241
1202.9336
1207.4932
1222.5008
1232.5874
1253.5402
1270.9289
1286.2293
1287.7680
1294.4669
1296.8372
1313.1676
1313.4377
1316.4593
1332.4568
1340.6566
1354.8941
1360.6100
1367.9107
1376.9966
1384.1215
1387.5655
1392.3273
1422.9383
1428.8500
1456.7293
1459.7957
1463.4824
1466.1594
1467.3562
1474.0099
1474.7503
1476.7448
1478.8188
1480.0158
1481.3010
1487.6997
1496.1906
1571.3547
1597.5250
1607.7876
1659.4245
1673.6781
2866.4084
2906.6228
2978.2459
2981.7169
2985.7622
2990.0362
2994.0676
2999.5834
3010.1049
3015.6188
3021.3604
3041.0105
3044.7233
3045.8837
3074.2162
3078.1249
3081.4274
3085.6609
3087.6743
3091.1284
3093.9467
3100.9356
3103.3646
3113.1923
3133.7461
3153.1664
3168.2659
3177.8958
3195.9411
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.5077
0.0553
-0.5400
6.5303
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.4670
-141.4035
-158.3568
1.5348
-6.6801
-0.1005
Report data
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