GENERAL INFO
Title:
000054183
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34938
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 29 N 1 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:
-982.421775701
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4529
-0.8490
2.7289
3.2060
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.1628
-136.8085
-135.7843
-4.4360
8.4906
3.1348
JOB
|
Energies
Energy
Value
Units
SCF Done:
-982.421779224
Eh
Zero-point correction
0.437617
Eh
Thermal correction to Energy
0.463506
Eh
Thermal correction to Enthalpy
0.464451
Eh
Thermal correction to Gibbs Free Energy
0.375472
Eh
Sum of electronic and zero-point Energies
-981.984162
Eh
Sum of electronic and thermal Energies
-981.958273
Eh
Sum of electronic and thermal Enthalpies
-981.957329
Eh
Sum of electronic and thermal Free Energies
-982.046308
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.0644
10.3556
25.6870
27.9611
38.4242
50.0890
50.9906
66.8578
68.1701
74.7820
87.0200
100.5516
105.2808
114.9024
139.1017
144.3359
167.7738
187.1359
203.0517
223.2583
234.7534
242.7917
272.8386
283.4377
289.0263
302.5575
331.6433
375.0133
405.9021
412.2241
423.4275
439.7408
469.9954
478.9984
502.0129
526.5780
631.1476
638.1403
679.0015
738.7550
740.0072
746.0378
778.2417
793.9483
795.2290
797.1909
807.8560
824.2417
841.8785
875.5504
899.0024
914.4918
919.0196
932.3314
942.1645
978.4106
990.5745
1001.5129
1011.3415
1019.3669
1039.7024
1051.7103
1061.2024
1066.1854
1069.9065
1076.4967
1083.7241
1084.7866
1096.0959
1118.2241
1124.6405
1124.9349
1148.5083
1164.2960
1182.0989
1203.6038
1207.6463
1213.2573
1216.5419
1233.4532
1243.4814
1271.9176
1274.4037
1277.5708
1284.4684
1288.3962
1291.6583
1297.4196
1317.9897
1346.2568
1349.7960
1363.1484
1369.3968
1374.7765
1385.9992
1387.0003
1387.7494
1391.6420
1407.0748
1412.1657
1460.1962
1462.1223
1463.9499
1468.0353
1470.3615
1471.6668
1476.2514
1478.1964
1480.9070
1481.2268
1485.6082
1488.9030
1489.9896
1490.8990
1502.8349
1576.0670
1617.0253
1624.2192
2853.6929
2862.5193
2897.3918
2911.2206
2930.7637
2935.7168
2969.7344
2975.2413
2982.2179
2983.1460
2989.3258
2989.4191
2999.1092
3012.9889
3021.7437
3033.7369
3042.3084
3059.2098
3068.0016
3074.8632
3075.6883
3076.2255
3076.7932
3090.5581
3091.1044
3118.7662
3152.4931
3175.3400
3183.3890
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4517
-2.7714
0.7009
3.2061
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.7945
-135.6856
-135.3469
8.4291
-5.3198
1.2583
Report data
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