GENERAL INFO
Title:
000057737
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35777
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 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:
-998.466008084
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0419
-1.6451
1.3519
4.5685
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.9319
-121.1434
-135.9147
-0.2048
13.2879
-1.0235
JOB
|
Energies
Energy
Value
Units
SCF Done:
-998.465954753
Eh
Zero-point correction
0.426587
Eh
Thermal correction to Energy
0.451365
Eh
Thermal correction to Enthalpy
0.452309
Eh
Thermal correction to Gibbs Free Energy
0.369136
Eh
Sum of electronic and zero-point Energies
-998.039368
Eh
Sum of electronic and thermal Energies
-998.014590
Eh
Sum of electronic and thermal Enthalpies
-998.013646
Eh
Sum of electronic and thermal Free Energies
-998.096819
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-4.5247
9.1824
21.7359
38.4872
50.6240
54.8144
64.3957
76.1969
80.1557
82.3672
95.5442
110.1791
138.9125
143.6265
159.8127
185.9673
202.2974
212.3462
219.3905
235.5836
251.2310
266.6072
283.2779
294.2884
305.2905
329.7024
331.1626
372.7055
389.9712
394.5968
404.2639
417.2077
442.8619
457.4968
480.9825
496.0678
562.5799
574.9847
619.1347
630.7837
674.1379
727.5010
737.6971
740.2871
749.2142
767.9745
768.0231
795.3749
796.1403
813.6853
839.5324
862.3905
897.4528
899.6646
913.0970
921.2122
938.4529
972.0352
982.7302
988.7098
1008.7113
1044.0068
1048.6463
1057.8669
1062.9525
1073.1666
1077.7246
1082.0723
1084.8195
1131.6968
1135.2442
1138.3960
1142.5203
1176.6053
1189.8453
1204.2800
1227.0356
1229.0744
1234.6494
1266.8912
1271.0835
1278.2967
1288.5138
1288.6810
1289.6148
1302.5802
1308.0269
1336.0080
1361.3890
1363.7303
1371.8353
1374.4702
1380.5140
1386.3975
1387.0292
1392.9460
1404.2774
1438.4354
1452.3890
1459.3333
1462.1821
1469.7845
1471.2996
1471.7025
1478.7653
1479.0183
1481.6483
1484.5935
1486.8933
1489.2155
1490.8831
1513.1891
1567.6700
1626.2582
1630.6700
1644.8875
2833.4435
2840.0603
2854.7539
2941.0865
2975.7675
2981.6034
2982.9515
3000.8596
3002.6994
3010.8660
3012.5207
3026.5925
3030.9892
3032.5892
3053.1314
3065.5887
3072.8136
3075.2770
3082.2643
3084.2204
3091.3878
3091.9832
3092.6590
3133.8017
3154.8267
3184.6340
3563.7904
3704.1700
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8020
-2.2572
1.1504
4.5688
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.1717
-119.5906
-136.2553
-6.4286
12.8201
-1.5016
Report data
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