GENERAL INFO
Title:
000054085
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34999
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 28 N 2 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:
-1036.52090713
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0100
4.7083
0.3573
4.8287
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.8328
-143.1158
-136.4168
18.5424
-13.1174
-1.2289
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1036.52082368
Eh
Zero-point correction
0.436547
Eh
Thermal correction to Energy
0.460491
Eh
Thermal correction to Enthalpy
0.461435
Eh
Thermal correction to Gibbs Free Energy
0.379916
Eh
Sum of electronic and zero-point Energies
-1036.084276
Eh
Sum of electronic and thermal Energies
-1036.060332
Eh
Sum of electronic and thermal Enthalpies
-1036.059388
Eh
Sum of electronic and thermal Free Energies
-1036.140908
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1839
21.2237
28.4053
35.5057
45.0617
57.3688
68.6253
75.0657
95.3562
110.2958
124.2959
129.1647
155.6363
187.2354
201.1064
211.6405
218.0370
228.5620
241.9794
246.1917
271.3367
302.3939
310.4806
338.1234
367.4713
381.2543
400.0614
417.2777
440.6320
444.6795
469.7963
495.8101
527.1847
539.8380
599.8229
604.2003
649.2249
674.9706
733.3147
746.7193
757.5291
758.2528
770.5480
778.6084
786.2756
805.9175
816.3782
839.7490
846.8601
865.6321
872.6412
902.1266
905.3860
943.3325
955.4185
962.4661
969.4003
1000.2111
1002.9784
1027.1940
1036.3012
1039.1574
1051.6560
1058.1545
1068.4266
1078.3414
1088.1151
1093.5761
1097.2557
1120.4698
1121.1636
1133.4843
1143.6448
1145.9844
1164.4731
1171.8411
1187.8673
1202.3173
1206.6000
1214.1271
1223.5517
1249.0820
1260.0478
1269.4762
1276.0585
1279.4911
1284.7809
1289.0335
1293.1942
1297.9286
1314.1224
1329.3877
1338.8159
1344.4376
1345.5136
1363.2838
1369.6186
1371.1268
1383.9095
1391.8316
1394.1035
1432.2034
1441.8471
1446.6075
1449.1991
1457.0693
1463.0433
1466.3850
1472.5888
1475.7944
1477.0302
1481.8295
1484.3675
1488.9790
1494.7643
1533.1269
1570.3690
1595.1460
1618.1054
2853.5962
2861.5235
2875.4739
2940.7149
2947.9746
2958.0652
2966.4577
2967.9696
2975.3395
2979.5285
2981.8866
3008.5309
3016.9351
3017.6573
3023.6299
3039.2609
3043.3673
3051.0956
3051.7216
3071.8090
3078.6658
3079.8998
3083.1312
3132.5951
3147.6312
3161.7520
3172.1044
3415.1355
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5704
4.5103
-0.7113
4.8286
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.5989
-137.8026
-136.7692
-18.6650
-11.5800
2.3990
Report data
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