GENERAL INFO
Title:
000124740
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90664
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 30 O 8
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:
-1418.22359350
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8727
-1.5938
0.1716
6.0875
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.8135
-189.8431
-169.2733
-13.3534
-8.5951
12.5654
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1418.22358359
Eh
Zero-point correction
0.481025
Eh
Thermal correction to Energy
0.512553
Eh
Thermal correction to Enthalpy
0.513497
Eh
Thermal correction to Gibbs Free Energy
0.417456
Eh
Sum of electronic and zero-point Energies
-1417.742559
Eh
Sum of electronic and thermal Energies
-1417.711030
Eh
Sum of electronic and thermal Enthalpies
-1417.710086
Eh
Sum of electronic and thermal Free Energies
-1417.806128
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.9820
21.0118
25.4145
30.3553
52.8474
54.9450
60.4965
76.4930
81.1361
95.6692
104.7867
121.2970
136.3552
143.8122
156.3036
168.2808
179.6399
190.3669
196.3959
201.3137
218.1571
221.9531
231.3702
241.9342
260.0964
264.3069
265.5305
283.5527
291.4830
304.7483
311.7384
321.5147
323.5225
347.1188
349.3800
359.4420
365.6026
373.5449
378.2630
383.3514
393.6682
406.1497
426.9482
438.7749
450.6058
475.5978
494.7711
509.4064
535.1954
542.2658
563.1614
577.1980
591.0783
596.9247
618.9072
632.2349
653.1151
678.7665
736.0540
773.5247
782.6752
805.7692
844.3965
859.6996
877.9161
893.8629
909.4167
921.9029
933.7272
946.0118
955.8494
967.3119
971.1382
978.4927
1004.3513
1009.5261
1014.0504
1015.3529
1018.0730
1027.8693
1032.1580
1042.1242
1043.2833
1044.7556
1058.6425
1069.4656
1071.1591
1079.9473
1096.8257
1103.1149
1109.7503
1115.6758
1144.2730
1163.0168
1182.1663
1190.0672
1206.7062
1223.4437
1224.8934
1238.4330
1242.2800
1244.1387
1255.8229
1266.9170
1282.3111
1287.9990
1295.7885
1309.1975
1319.8322
1321.9776
1335.0805
1337.1798
1340.2876
1344.2231
1369.9254
1375.2936
1376.9346
1378.3891
1383.7648
1387.9875
1389.0419
1395.1185
1397.2877
1398.7188
1407.8850
1426.5377
1445.9487
1454.7379
1458.8002
1460.8548
1468.5932
1472.0179
1475.7667
1477.1194
1482.6143
1486.6665
1495.7605
1499.1050
1580.2514
1589.7156
1614.1735
2927.1386
2936.0649
2942.6504
2959.4209
2968.8830
2971.3850
2973.7357
2976.4816
2988.9975
2996.2536
2999.7697
3003.5143
3046.2892
3047.2390
3048.2652
3062.3755
3069.1674
3070.7058
3074.5370
3082.0287
3086.4281
3087.1300
3088.8485
3105.5560
3123.2305
3519.2371
3525.8450
3531.3674
3560.3142
3562.5194
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.9252
-1.3953
0.0816
6.0878
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.1270
-190.5911
-169.0371
-12.3030
-9.3468
12.5504
Report data
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