GENERAL INFO
Title:
000053804
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35125
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 N 2 O 2
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:
-884.067567340
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2938
2.0199
-3.1626
4.3981
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.5960
-108.0483
-127.7317
10.7348
5.2833
-3.7870
JOB
|
Energies
Energy
Value
Units
SCF Done:
-884.067557297
Eh
Zero-point correction
0.394654
Eh
Thermal correction to Energy
0.417577
Eh
Thermal correction to Enthalpy
0.418521
Eh
Thermal correction to Gibbs Free Energy
0.337664
Eh
Sum of electronic and zero-point Energies
-883.672904
Eh
Sum of electronic and thermal Energies
-883.649980
Eh
Sum of electronic and thermal Enthalpies
-883.649036
Eh
Sum of electronic and thermal Free Energies
-883.729893
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.5079
16.2194
27.6070
33.8467
45.6236
51.4018
80.7109
88.5254
108.8438
119.3090
122.4558
130.8802
132.8633
159.5410
174.6479
196.4156
233.2703
236.7265
243.6300
258.6391
268.1047
284.8653
304.7575
375.5449
394.8551
433.2223
442.0460
453.2264
469.9904
509.8935
541.4125
545.0288
562.1535
589.4634
624.0241
667.2795
716.7346
736.3141
742.3709
755.4071
774.6929
799.0821
801.5078
845.0056
888.1580
896.6985
904.6792
925.6011
935.0559
971.1106
985.4620
986.8798
1014.3554
1026.0029
1028.0779
1044.8509
1048.6820
1054.5497
1076.2980
1078.2492
1109.1810
1117.4860
1124.3140
1131.1103
1160.8356
1171.9683
1173.9232
1191.3014
1193.1986
1210.8079
1232.8205
1236.9251
1248.6085
1257.6372
1266.0215
1274.9144
1283.2407
1287.4029
1304.0469
1343.2739
1363.4084
1366.6999
1376.7262
1387.5676
1390.7173
1399.5618
1402.2368
1429.0100
1443.5775
1450.0533
1452.6245
1456.8835
1463.8149
1467.4758
1472.4021
1473.9336
1476.5187
1477.6101
1483.4147
1487.2774
1490.4559
1498.7586
1500.5598
1596.6419
1597.5104
1608.4952
2818.2772
2827.3241
2938.4811
2947.6426
2960.3734
2965.5185
2965.7016
2973.0247
2975.0703
2981.0141
2981.7606
3005.5924
3007.1369
3041.2659
3045.3085
3058.2219
3070.4183
3071.4917
3086.7128
3091.4911
3108.3736
3123.2550
3133.3243
3152.2025
3166.5723
3435.0055
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4735
-1.4869
3.3196
4.3987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.9687
-110.3406
-126.6758
-12.1819
-3.2224
-5.7095
Report data
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