GENERAL INFO
Title:
000108351
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86051
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 26 N 4 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:
-880.127827253
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4825
0.5122
1.5107
1.6665
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.7208
-149.8123
-107.4912
-6.0068
4.3824
-4.6925
JOB
|
Energies
Energy
Value
Units
SCF Done:
-880.127875825
Eh
Zero-point correction
0.386234
Eh
Thermal correction to Energy
0.411505
Eh
Thermal correction to Enthalpy
0.412449
Eh
Thermal correction to Gibbs Free Energy
0.331453
Eh
Sum of electronic and zero-point Energies
-879.741642
Eh
Sum of electronic and thermal Energies
-879.716371
Eh
Sum of electronic and thermal Enthalpies
-879.715427
Eh
Sum of electronic and thermal Free Energies
-879.796423
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.3285
38.6745
41.7852
51.9020
61.5362
70.9325
90.6820
99.1592
101.4793
119.1206
134.8479
151.6854
164.9282
192.5722
196.2852
202.3817
208.8017
213.8525
226.8408
240.0730
244.8214
248.6337
268.5831
282.3227
288.3190
293.3008
301.1797
324.6447
356.5611
361.5135
375.1733
394.0630
414.1777
422.6394
434.2651
441.9787
467.2920
527.1910
569.3952
598.4032
605.8870
649.9325
695.9444
718.1283
736.8127
791.0879
816.5339
822.9888
845.1527
897.7178
911.2544
920.8986
924.0909
931.1616
954.4958
962.9059
988.2395
989.0710
995.2530
1021.1254
1031.4536
1038.1512
1070.6970
1096.9269
1112.4650
1140.3686
1152.8555
1153.2306
1159.1244
1177.5243
1183.0559
1196.6519
1213.8438
1259.5493
1267.0251
1300.5912
1308.0692
1343.7684
1348.1833
1349.5839
1375.9317
1377.8351
1379.2687
1381.6170
1393.1749
1401.3346
1429.6898
1433.8163
1440.9272
1456.8314
1459.3403
1462.5968
1463.6195
1464.9012
1467.3323
1468.6039
1469.1685
1473.1222
1476.8967
1478.4196
1482.4560
1483.2407
1489.0296
1495.1105
2182.8211
2187.1724
2942.2849
2969.6877
2972.6841
2980.0126
2982.1902
2983.9653
2987.0908
2996.0470
2997.3779
3009.7350
3025.8391
3045.0766
3063.6113
3069.8502
3073.1369
3076.1813
3077.1335
3082.8721
3087.2319
3090.5641
3093.5177
3101.1110
3102.6066
3104.1146
3111.5148
3113.4108
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6740
1.4815
0.3611
1.6672
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.9376
-109.2704
-145.6977
-3.0643
13.6924
-5.8808
Report data
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