GENERAL INFO
Title:
000054177
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34944
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 34 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:
-1154.29967015
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4140
5.8402
-1.8915
6.1528
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.7017
-161.6196
-161.8518
-2.7394
-5.8984
0.0958
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1154.29963714
Eh
Zero-point correction
0.516518
Eh
Thermal correction to Energy
0.546882
Eh
Thermal correction to Enthalpy
0.547826
Eh
Thermal correction to Gibbs Free Energy
0.448587
Eh
Sum of electronic and zero-point Energies
-1153.783119
Eh
Sum of electronic and thermal Energies
-1153.752755
Eh
Sum of electronic and thermal Enthalpies
-1153.751811
Eh
Sum of electronic and thermal Free Energies
-1153.851050
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.7291
11.9344
19.2479
27.0872
36.9993
41.0499
46.1293
49.2388
55.2456
63.6789
70.6489
74.9487
86.9642
111.8732
115.6152
118.8993
129.4597
150.6590
152.5649
164.7435
171.1825
191.5193
221.8755
230.0820
233.9312
236.6196
237.0760
242.2144
252.9174
313.5786
322.2460
341.3483
361.2228
395.8682
411.2925
415.3751
436.2218
437.0581
461.9766
477.2086
511.5433
515.2286
577.7977
623.8562
630.2957
650.3005
675.9508
680.4856
734.5882
735.3483
739.8754
742.1081
760.6429
791.2199
796.8714
801.1287
804.7682
829.7071
861.5279
878.9751
896.6748
899.8842
900.2486
919.6320
931.9334
932.2402
937.4106
972.2119
984.3151
1003.5473
1006.4106
1009.2883
1025.7850
1039.4863
1053.7404
1063.6681
1069.7923
1080.7379
1083.1419
1097.5852
1111.4281
1122.5342
1124.3625
1128.1022
1141.7280
1148.3029
1158.0704
1182.1179
1195.2762
1204.9023
1211.5574
1213.1549
1214.2023
1237.5866
1254.4742
1260.8248
1265.3835
1270.8749
1271.1002
1274.3198
1276.2726
1283.7288
1287.1768
1287.8015
1304.1864
1315.9990
1341.7024
1342.2541
1344.9649
1353.5962
1359.0807
1374.7271
1377.5527
1382.1754
1388.8754
1390.9496
1393.2338
1425.2121
1445.0571
1466.0106
1467.7935
1468.7111
1471.5730
1472.5421
1474.1605
1475.4428
1478.0090
1478.7325
1479.4167
1481.5558
1486.4736
1490.3020
1490.7123
1498.3418
1500.7827
1523.1146
1563.9807
1589.2626
1617.1504
1621.5465
2791.5198
2825.3364
2960.2260
2963.1556
2965.7706
2969.8012
2973.7318
2975.5370
2975.8685
2976.7970
2977.3059
2988.4276
2988.5101
2999.7207
3006.7266
3006.7607
3013.0317
3030.1878
3041.0618
3041.8524
3043.1893
3068.6302
3070.9371
3072.8314
3073.4167
3076.3713
3077.2020
3078.2659
3085.0244
3155.9156
3163.0932
3185.1155
3218.7153
3447.2359
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4499
5.7849
-2.0471
6.1529
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.1592
-161.9173
-161.3481
-3.4972
-6.3926
0.0792
Report data
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