GENERAL INFO
Title:
000107525
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84967
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 26 N 2 O 1
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:
-885.030607380
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5758
-3.8552
-0.3466
4.1792
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.9299
-134.3626
-121.7801
21.6446
4.9114
-4.5932
JOB
|
Energies
Energy
Value
Units
SCF Done:
-885.030600671
Eh
Zero-point correction
0.403304
Eh
Thermal correction to Energy
0.425166
Eh
Thermal correction to Enthalpy
0.426110
Eh
Thermal correction to Gibbs Free Energy
0.349974
Eh
Sum of electronic and zero-point Energies
-884.627296
Eh
Sum of electronic and thermal Energies
-884.605434
Eh
Sum of electronic and thermal Enthalpies
-884.604490
Eh
Sum of electronic and thermal Free Energies
-884.680627
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.4303
19.9323
26.2989
40.1131
63.7301
86.6442
95.9770
106.7188
111.8546
140.0470
155.7451
161.8063
176.5709
193.1046
225.6469
229.3880
252.9345
271.1470
282.5070
299.5815
339.2224
345.2796
355.7642
382.3113
403.0612
410.2422
466.6388
481.6942
493.3231
531.7686
556.7079
584.9140
591.2589
613.1524
616.3524
683.9357
694.9341
703.0775
761.5113
806.8257
815.5742
823.6422
839.1383
847.8065
861.2351
873.3096
917.8937
923.4176
937.9406
950.2424
962.0077
976.5171
985.6678
987.8646
991.2529
998.7894
1010.7511
1027.3372
1050.3869
1056.4428
1072.7429
1076.4979
1083.6665
1094.0418
1097.8294
1105.4673
1135.1574
1158.7681
1166.8360
1172.4665
1182.2995
1191.0209
1220.7620
1233.8683
1250.4450
1254.1390
1267.4846
1279.0681
1294.0904
1297.5950
1313.3175
1318.4693
1332.6213
1334.3928
1344.0076
1354.5467
1360.2431
1373.7633
1378.3343
1385.3377
1392.9705
1395.1864
1399.0933
1440.3815
1446.6614
1450.4681
1458.4023
1462.8639
1463.7147
1467.6989
1470.0550
1477.2558
1477.6991
1485.8069
1492.0839
1576.3074
1584.7954
1612.3358
1667.1958
2838.4836
2843.3999
2856.9142
2966.0261
2978.0340
2984.9937
2988.9319
2996.8688
3017.5387
3029.9483
3032.2652
3034.6680
3050.4670
3074.5065
3077.0747
3082.5375
3092.1718
3102.7494
3106.8556
3108.1549
3109.6787
3117.0898
3124.9589
3137.6137
3148.0691
3164.5832
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6103
3.8420
0.3367
4.1794
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.7091
-134.1175
-121.6645
-20.9249
-4.9140
-4.3320
Report data
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