GENERAL INFO
Title:
000107616
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84872
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 32 O 4
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:
-1194.98527611
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1671
-6.5649
0.2282
6.9171
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.0941
-172.9480
-164.6644
14.1081
-17.5257
-0.6531
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1194.98527060
Eh
Zero-point correction
0.502434
Eh
Thermal correction to Energy
0.529257
Eh
Thermal correction to Enthalpy
0.530201
Eh
Thermal correction to Gibbs Free Energy
0.446080
Eh
Sum of electronic and zero-point Energies
-1194.482836
Eh
Sum of electronic and thermal Energies
-1194.456014
Eh
Sum of electronic and thermal Enthalpies
-1194.455070
Eh
Sum of electronic and thermal Free Energies
-1194.539191
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.2627
37.1359
51.7345
55.1413
58.0766
64.9642
73.8549
99.7240
102.7890
107.6333
124.1897
154.8172
160.7744
166.8391
176.4316
203.4916
223.3554
224.4443
235.1899
246.7710
262.8602
265.0542
282.0449
291.0977
299.6424
317.4579
322.6378
349.0780
360.4409
384.6853
392.8944
417.5744
430.5185
447.5127
458.3070
460.2348
478.1585
490.3851
515.8514
524.9336
548.4046
555.0397
568.9245
610.5357
615.3871
627.8583
638.8835
667.5817
670.8816
726.0984
744.9580
791.1914
804.0481
824.9898
828.5895
835.0049
854.6438
881.3858
890.6328
904.3931
916.9918
922.9082
938.3642
941.7546
948.9913
959.9828
975.1217
983.9615
986.0963
995.1977
999.1562
1010.4416
1024.7032
1028.5469
1033.4463
1039.7801
1042.5846
1049.4892
1075.5959
1080.4024
1095.9381
1105.0272
1118.1023
1121.1356
1131.7228
1143.1539
1148.2083
1161.8872
1172.4376
1184.9103
1190.2872
1202.8102
1205.3948
1215.6360
1228.3987
1236.9269
1243.4315
1248.3756
1256.7777
1258.8303
1270.0792
1282.5552
1283.5008
1294.0172
1310.8479
1315.8465
1320.1413
1326.5606
1328.6595
1336.4067
1345.3542
1350.1714
1352.2729
1357.8002
1359.5289
1370.0375
1374.6848
1383.2300
1387.5654
1391.3871
1447.6289
1452.7899
1453.9569
1454.2942
1456.6092
1460.3332
1461.4823
1464.1792
1466.8127
1468.5635
1476.3487
1485.4478
1487.6937
1494.0489
1501.3513
1573.2129
1596.5069
1612.2647
1641.1700
2893.8479
2907.2439
2921.4216
2947.6713
2954.5476
2957.4113
2972.3353
2979.7736
2982.4727
2986.9431
2988.9570
2991.8531
2996.4408
3000.1317
3004.4348
3006.9590
3016.8503
3029.6141
3040.1959
3049.6425
3061.8529
3073.7968
3074.8651
3076.8184
3081.9756
3085.6427
3097.9682
3099.1150
3101.0569
3122.9861
3138.4258
3149.2961
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1750
6.5650
-0.1362
6.9173
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.0425
-172.7830
-165.3846
-14.7453
17.2416
-0.4719
Report data
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