GENERAL INFO
Title:
000112795
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87897
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 20 N 4 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:
-1102.94420227
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
12.2313
-0.5848
-0.9514
12.2822
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-194.2479
-126.3270
-145.3715
-6.1456
-7.7713
2.5610
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1102.94412371
Eh
Zero-point correction
0.347166
Eh
Thermal correction to Energy
0.370906
Eh
Thermal correction to Enthalpy
0.371851
Eh
Thermal correction to Gibbs Free Energy
0.290695
Eh
Sum of electronic and zero-point Energies
-1102.596958
Eh
Sum of electronic and thermal Energies
-1102.573217
Eh
Sum of electronic and thermal Enthalpies
-1102.572273
Eh
Sum of electronic and thermal Free Energies
-1102.653429
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7776
20.8155
34.5420
40.9969
52.5587
59.8675
70.8801
85.2274
94.1339
100.2633
116.7943
145.1342
162.0920
183.1955
192.6354
205.0843
210.7156
240.6407
265.3557
268.6149
284.0418
299.7969
311.8233
349.1260
368.0454
394.9416
414.9641
421.7198
453.8078
462.7051
501.0120
509.5155
513.1529
542.7824
558.9634
584.9020
598.5431
624.9061
654.7980
666.5356
689.6788
738.5272
754.0552
763.1068
793.2088
794.0792
808.2185
812.2273
847.9027
852.7393
863.9343
879.5981
898.9682
927.4816
965.5069
981.0045
982.5656
991.9835
993.5681
1006.2180
1021.3217
1026.1057
1044.3053
1047.3668
1078.7660
1091.0119
1097.7868
1107.0549
1109.7329
1146.6894
1163.7756
1189.3787
1197.7997
1206.3425
1215.9076
1262.1646
1268.1022
1285.9006
1287.6900
1293.0682
1301.5018
1316.2428
1339.4335
1350.6374
1351.2274
1369.5624
1377.1634
1390.2794
1397.7493
1401.9980
1404.1841
1429.7883
1448.9078
1454.5805
1463.2867
1468.0081
1471.8251
1479.9188
1486.9100
1493.0126
1499.8820
1515.8389
1540.1079
1577.5186
1599.2407
1622.6705
2985.0471
2988.7643
2992.0275
3000.5739
3006.3370
3053.0779
3060.5359
3078.3089
3086.2666
3088.0346
3091.7191
3096.8927
3148.6758
3157.7977
3160.9499
3166.1770
3169.5358
3184.0741
3187.5437
3569.0401
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
12.2269
0.9445
0.7188
12.2844
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-197.8203
-127.9551
-143.4997
9.0334
4.8231
-5.7573
Report data
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