GENERAL INFO
Title:
000055548
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37107
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 31 N 3 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:
-1055.90753670
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0295
-1.9379
-0.4785
3.6280
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.0235
-142.3162
-146.2894
6.9809
7.7527
-2.2390
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1055.90748887
Eh
Zero-point correction
0.473798
Eh
Thermal correction to Energy
0.500254
Eh
Thermal correction to Enthalpy
0.501198
Eh
Thermal correction to Gibbs Free Energy
0.413562
Eh
Sum of electronic and zero-point Energies
-1055.433691
Eh
Sum of electronic and thermal Energies
-1055.407235
Eh
Sum of electronic and thermal Enthalpies
-1055.406291
Eh
Sum of electronic and thermal Free Energies
-1055.493927
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.7727
19.1011
26.9116
33.2302
35.1468
47.1073
58.7369
65.0277
82.5523
101.7262
113.4931
127.0469
139.8263
152.2049
165.6174
178.7441
190.1159
220.2416
225.0544
227.8476
260.2004
264.5330
268.2185
285.5574
309.0575
317.3361
319.7225
345.9244
362.1955
372.3103
406.0170
416.3380
447.3694
489.0103
492.2152
498.8392
502.0543
512.4913
563.9666
564.4860
572.2228
583.9902
595.8714
624.5062
720.5497
733.2826
737.9449
758.2914
775.6104
817.3756
837.5235
850.7219
867.7118
889.6139
894.9024
917.3846
935.0135
945.3035
958.9971
977.6562
993.6439
1006.9494
1013.6842
1016.4803
1017.3443
1036.6463
1042.1415
1046.1311
1048.9112
1050.4137
1056.2568
1062.0808
1081.2829
1092.0626
1099.9897
1123.5079
1135.3155
1143.9452
1148.2548
1149.6811
1183.6877
1188.5706
1197.8965
1198.8634
1216.5215
1253.7534
1256.3315
1263.9243
1280.7384
1285.7567
1300.9091
1308.3820
1323.1095
1331.2808
1336.1727
1340.2581
1345.2365
1353.5139
1365.2389
1366.7987
1371.7524
1392.2723
1396.3701
1398.2649
1399.9618
1416.3828
1428.2593
1436.4314
1448.6541
1451.9166
1455.2520
1457.4530
1458.8827
1464.1263
1466.3957
1466.9974
1469.4329
1473.0367
1473.7370
1475.8132
1477.5949
1480.3374
1483.5298
1492.7366
1517.0339
1601.5948
1614.3652
1623.2125
2837.3231
2846.1124
2857.1420
2858.9108
2870.5978
2882.4395
2974.2096
2974.8716
2976.0219
2980.0340
2986.9301
3002.2771
3012.8785
3017.5936
3022.2966
3027.8837
3029.3116
3047.4057
3047.8867
3053.9930
3055.1819
3056.9973
3057.1664
3071.4753
3073.5235
3083.5509
3088.6565
3093.1710
3115.1269
3119.2978
3487.7526
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0450
-1.6653
1.0576
3.6282
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.9009
-141.0995
-146.4085
-3.0518
9.8136
0.0178
Report data
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