GENERAL INFO
Title:
000105046
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86988
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 34 O 5
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:
-1157.14020926
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1976
-2.8061
1.1473
4.4062
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.6103
-148.3436
-155.3831
-5.2135
-6.3009
6.1497
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1157.14014048
Eh
Zero-point correction
0.507682
Eh
Thermal correction to Energy
0.536952
Eh
Thermal correction to Enthalpy
0.537896
Eh
Thermal correction to Gibbs Free Energy
0.441801
Eh
Sum of electronic and zero-point Energies
-1156.632459
Eh
Sum of electronic and thermal Energies
-1156.603189
Eh
Sum of electronic and thermal Enthalpies
-1156.602245
Eh
Sum of electronic and thermal Free Energies
-1156.698339
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.4773
13.3388
21.8118
32.2772
33.5521
36.1217
42.7287
51.1686
56.2895
58.4905
65.9117
88.8996
97.9956
116.3432
126.0385
133.0267
139.2985
158.7961
179.0795
191.9288
205.6823
221.8361
222.3694
230.6626
247.9454
263.0307
295.7810
317.7355
331.2979
340.1672
372.2403
382.4112
394.3009
417.6374
427.0266
451.3847
463.1188
477.0088
482.3471
504.8995
517.3545
569.5371
590.2192
630.3168
642.7415
649.3356
688.3591
708.9208
726.2573
740.0206
750.9939
766.8089
792.8949
810.2233
815.6177
827.4969
835.5820
854.4900
868.9464
877.7876
892.9525
900.2728
921.3282
941.4127
945.5823
966.1457
972.0101
978.9968
985.6001
999.9832
1024.2044
1025.7071
1030.7946
1034.3704
1057.1030
1068.0256
1073.5900
1074.0193
1084.9435
1088.1138
1096.0538
1099.8355
1103.4053
1117.9865
1126.9542
1140.6155
1156.8527
1170.2651
1179.7625
1184.6837
1198.5795
1208.8192
1214.1424
1217.4930
1239.2478
1247.5413
1251.7865
1256.8100
1257.3571
1262.1471
1279.4662
1283.9203
1286.9626
1290.3771
1292.6444
1296.6008
1302.0306
1306.8389
1308.4173
1317.0674
1327.6815
1334.4664
1343.3385
1346.5067
1350.6367
1353.8343
1359.9011
1364.3799
1378.6457
1389.9148
1413.5191
1429.2371
1433.5435
1444.7692
1445.6590
1451.9277
1458.0665
1464.8153
1469.9094
1470.1504
1472.3275
1476.0243
1479.3386
1488.2295
1628.7837
1665.0336
1686.5709
2944.9511
2947.0163
2950.6920
2952.5267
2955.1583
2969.5563
2971.5269
2972.0574
2983.0326
2984.7751
2987.3494
2987.3571
2991.6166
2993.5268
2996.4135
2998.6744
3005.5746
3011.7299
3023.2512
3035.4126
3037.7364
3045.9567
3052.0439
3055.3568
3059.0390
3064.5653
3065.2450
3068.5858
3071.9756
3075.6527
3080.1255
3402.4556
3502.1648
3549.0547
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1708
2.6934
-1.4506
4.4060
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.1532
-147.6188
-156.1537
6.0437
5.7308
5.4814
Report data
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