GENERAL INFO
Title:
000054435
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34797
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 30 N 2 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:
-1112.88147140
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4903
-0.4135
-3.1654
3.5231
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.6416
-137.9553
-154.3497
2.6976
-8.7284
4.5857
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1112.88143450
Eh
Zero-point correction
0.458779
Eh
Thermal correction to Energy
0.485542
Eh
Thermal correction to Enthalpy
0.486486
Eh
Thermal correction to Gibbs Free Energy
0.398515
Eh
Sum of electronic and zero-point Energies
-1112.422655
Eh
Sum of electronic and thermal Energies
-1112.395893
Eh
Sum of electronic and thermal Enthalpies
-1112.394948
Eh
Sum of electronic and thermal Free Energies
-1112.482919
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-23.3490
9.5262
20.8805
26.7121
36.2438
43.5002
50.0252
66.3434
76.6165
83.6265
98.4240
102.9855
131.2166
142.9870
154.9257
169.8784
187.1899
211.2198
222.4386
232.7775
233.3762
243.8778
249.5841
256.0432
259.5106
266.9186
298.2999
323.3877
334.1483
369.8862
391.0489
403.4346
416.4176
436.9327
442.1323
454.2617
459.1717
468.4991
495.5992
537.0925
602.6603
607.2615
639.3116
644.6556
669.9018
687.3785
701.9458
706.6860
739.9630
740.4742
772.3679
775.2469
796.5783
841.4412
853.8922
880.0707
887.2225
895.8274
906.1252
913.1379
919.2770
924.3833
931.3882
935.2111
940.2539
956.0454
976.5333
984.9194
997.0473
1017.6318
1018.7632
1028.0095
1044.7455
1077.9404
1081.6429
1099.7190
1103.1591
1116.0089
1123.8564
1149.5224
1150.3483
1174.8634
1176.3511
1194.7484
1210.2811
1212.5390
1224.7133
1239.4431
1246.4757
1269.4595
1269.9924
1273.3883
1274.5884
1286.1813
1294.1175
1327.9041
1343.8991
1347.9033
1359.1568
1370.2701
1371.4680
1372.3649
1377.7354
1389.2317
1395.6589
1399.1445
1443.3778
1447.2218
1456.0475
1461.2213
1462.6206
1464.4064
1469.2451
1473.4832
1476.8771
1477.6515
1477.9166
1482.3086
1483.2796
1489.0012
1491.0154
1496.1578
1519.9684
1596.8489
1625.2268
1662.8437
2932.2374
2967.7310
2969.3571
2971.3023
2975.6392
2980.9085
2983.4354
2989.2034
2999.7637
3012.7983
3026.3820
3042.3309
3056.0455
3060.7566
3061.4276
3067.7456
3068.7512
3071.2002
3076.5589
3077.4776
3078.2032
3086.4001
3092.2742
3124.7042
3148.7936
3176.6742
3192.5655
3409.6795
3529.0088
3547.2355
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2746
0.5743
-3.2343
3.5235
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.5314
-137.1211
-156.4091
-0.5471
5.2431
-4.3333
Report data
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