GENERAL INFO
Title:
000124916
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90584
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 27 Cl 1 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:
-1387.48037172
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.0660
2.0069
1.7337
8.4908
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.6252
-137.3710
-148.5757
-2.8996
-13.2969
-3.6359
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1387.48025926
Eh
Zero-point correction
0.425013
Eh
Thermal correction to Energy
0.446852
Eh
Thermal correction to Enthalpy
0.447797
Eh
Thermal correction to Gibbs Free Energy
0.376039
Eh
Sum of electronic and zero-point Energies
-1387.055246
Eh
Sum of electronic and thermal Energies
-1387.033407
Eh
Sum of electronic and thermal Enthalpies
-1387.032463
Eh
Sum of electronic and thermal Free Energies
-1387.104220
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.4836
44.6396
69.3907
74.3624
87.2117
134.1129
150.2285
166.5210
196.3981
199.0434
213.7422
223.9231
244.1626
249.4817
253.8907
259.0149
275.7368
288.6003
299.1665
306.0661
310.4282
319.8217
335.3927
350.0414
369.9877
389.3176
406.3504
427.2263
442.2796
456.8550
483.2861
505.4125
513.0618
528.4848
544.6489
569.8788
621.0325
641.2833
662.2619
701.9661
716.0663
724.9609
743.1514
766.2250
791.3895
797.1583
837.7307
844.6674
851.3072
859.6835
896.0091
915.7925
926.3203
933.7832
940.1101
959.6222
972.7159
975.1255
987.0306
1003.5937
1010.4049
1017.0823
1026.4148
1030.2984
1046.8609
1063.9652
1074.4738
1090.0869
1100.9835
1106.9477
1114.5272
1123.2445
1140.4133
1146.0298
1154.2658
1165.0571
1186.4985
1190.4344
1199.9844
1217.8121
1221.9806
1239.3132
1248.6659
1264.9881
1274.1673
1276.1297
1287.2729
1293.2415
1300.6898
1302.7385
1308.3378
1315.2721
1318.9388
1337.4975
1340.2335
1347.9222
1358.3692
1361.9991
1368.5776
1378.8137
1389.4679
1391.3437
1394.8484
1451.1486
1464.5169
1465.9521
1467.4339
1470.9751
1476.1564
1479.9890
1487.3196
1489.0412
1495.5384
1500.5961
1563.0781
1597.3175
1650.0489
2917.8969
2928.2330
2940.0338
2952.7621
2964.5576
2968.6038
2976.1557
2982.1608
2985.5495
2988.8175
2993.5673
3001.1607
3004.4922
3021.2214
3039.4285
3044.2926
3057.7523
3060.9265
3063.6824
3069.3810
3075.6937
3093.1760
3104.3655
3114.3513
3128.5033
3152.4909
3558.5044
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.1847
1.5750
-1.6158
8.4900
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.4236
-137.1678
-148.1064
0.0182
-13.0077
3.1126
Report data
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