GENERAL INFO
Title:
000058682
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38204
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 24 N 5 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1197.98131990
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.1689
-0.3320
0.6254
9.1962
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.1190
-100.1761
-143.6146
19.8446
7.4013
8.1284
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1197.98127414
Eh
Zero-point correction
0.407491
Eh
Thermal correction to Energy
0.431861
Eh
Thermal correction to Enthalpy
0.432805
Eh
Thermal correction to Gibbs Free Energy
0.353288
Eh
Sum of electronic and zero-point Energies
-1197.573783
Eh
Sum of electronic and thermal Energies
-1197.549414
Eh
Sum of electronic and thermal Enthalpies
-1197.548469
Eh
Sum of electronic and thermal Free Energies
-1197.627987
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-21.7375
18.6514
36.8906
46.8872
53.2831
63.2665
75.3538
80.6717
105.4855
119.4963
134.1436
151.2923
160.6982
183.1334
195.0385
213.3197
226.8922
241.5768
246.7722
260.4742
267.0537
283.4978
315.7764
329.5704
339.8477
354.2478
368.6575
380.3050
383.4349
425.8261
434.3503
439.3841
460.8377
472.2617
486.2866
492.3793
509.3115
525.9379
558.5676
588.0820
607.7969
617.5078
650.4967
659.2048
692.2119
706.8817
708.7917
732.3005
741.2208
768.6142
789.2629
792.6644
795.7812
797.2590
829.5264
836.7395
866.2483
889.7492
904.3808
912.7787
949.3979
964.9340
982.5854
996.4513
1011.2638
1039.6076
1049.2588
1067.9878
1079.1331
1086.7040
1106.6790
1110.2953
1114.6863
1135.4808
1143.7441
1155.7902
1163.2011
1182.6772
1190.8427
1202.0914
1227.9966
1232.8878
1256.6660
1273.0738
1285.2391
1288.6075
1301.3126
1314.4785
1324.3311
1340.0853
1358.8629
1360.7789
1371.3989
1375.6949
1388.8884
1394.8727
1401.1518
1402.7179
1421.2784
1439.1490
1452.9661
1456.0532
1466.3421
1467.0471
1473.5579
1473.9142
1477.2689
1479.3269
1482.2626
1486.8989
1490.1330
1495.6090
1501.7573
1512.6185
1519.3253
1534.1671
1537.0566
1625.4758
1661.3207
1677.4291
2850.7332
2907.2241
2912.8571
2934.0397
2979.0762
2995.1380
2997.9721
3005.9106
3045.5390
3053.2208
3059.9893
3062.7062
3084.4009
3091.1183
3093.7883
3097.7175
3100.2760
3109.5948
3158.5410
3164.0831
3174.8489
3192.2481
3202.7744
3502.9027
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8105
5.9871
-1.5040
8.4776
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.7475
-137.2850
-145.5213
-4.6293
-0.1144
2.6722
Report data
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