GENERAL INFO
Title:
000119321
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90322
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 N 4 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:
-1143.64458992
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2491
-6.7589
-5.0565
8.7355
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.6196
-147.5632
-149.3142
-28.1986
-17.2565
-6.4200
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1143.64453320
Eh
Zero-point correction
0.412274
Eh
Thermal correction to Energy
0.439282
Eh
Thermal correction to Enthalpy
0.440227
Eh
Thermal correction to Gibbs Free Energy
0.351481
Eh
Sum of electronic and zero-point Energies
-1143.232259
Eh
Sum of electronic and thermal Energies
-1143.205251
Eh
Sum of electronic and thermal Enthalpies
-1143.204307
Eh
Sum of electronic and thermal Free Energies
-1143.293052
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.6679
21.2656
25.6241
36.3793
48.9853
58.7639
66.0556
70.6183
80.4386
103.8590
106.2558
112.4174
128.7226
137.4816
150.1561
179.5469
187.1028
200.2295
205.7434
214.0520
234.8188
239.1754
244.1654
251.6891
270.3711
291.8232
294.6537
309.6747
314.5300
342.6972
368.3818
380.5747
424.1848
441.8080
465.4637
469.6020
496.6021
515.9014
536.6867
570.9404
583.2969
609.6948
624.3096
643.9443
682.8791
720.2032
724.6009
740.1698
744.1973
770.0020
784.5393
804.7220
808.7955
816.1200
879.3136
926.4499
943.5096
952.0647
967.4627
1001.0661
1002.6190
1015.6323
1041.5991
1057.6415
1062.8524
1063.5358
1076.0697
1084.6530
1088.5125
1091.5877
1108.1091
1113.6017
1118.1734
1145.7220
1152.0460
1162.3475
1173.4685
1186.0586
1199.6081
1223.0236
1227.6448
1234.5717
1257.3762
1285.5125
1290.2695
1308.3991
1310.3956
1337.8598
1349.4370
1365.4364
1369.5240
1372.6161
1373.0608
1381.9823
1387.2088
1389.8431
1416.1601
1425.2213
1433.6413
1447.2043
1451.3507
1455.3203
1463.0651
1468.0514
1468.4788
1471.0571
1474.2336
1478.8038
1481.6016
1484.5930
1484.9731
1486.5585
1492.0774
1493.3402
1530.0299
1541.5473
1589.3242
1625.1532
2891.7763
2915.8582
2944.1248
2950.0636
2959.8632
2974.7112
2979.4844
2980.7536
3003.3343
3037.5907
3038.4399
3040.7401
3055.0911
3062.4156
3073.0542
3075.3108
3079.9833
3086.5277
3087.9624
3089.3636
3102.3045
3106.0670
3131.6495
3171.7380
3174.2905
3552.6961
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4922
8.1231
2.0304
8.7361
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.5409
-149.7977
-142.9307
33.4153
6.2985
-1.0743
Report data
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