GENERAL INFO
Title:
000109727
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85120
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 24 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:
-1376.61583741
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1327
2.7711
0.5185
3.0383
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.3790
-155.3480
-165.3309
8.2188
2.7467
-0.3987
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1376.61584916
Eh
Zero-point correction
0.409133
Eh
Thermal correction to Energy
0.438297
Eh
Thermal correction to Enthalpy
0.439241
Eh
Thermal correction to Gibbs Free Energy
0.344963
Eh
Sum of electronic and zero-point Energies
-1376.206717
Eh
Sum of electronic and thermal Energies
-1376.177552
Eh
Sum of electronic and thermal Enthalpies
-1376.176608
Eh
Sum of electronic and thermal Free Energies
-1376.270887
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.3182
22.0126
25.5247
31.2217
37.1225
44.5054
47.7287
54.5357
69.4722
77.9954
86.1671
97.9486
105.1700
115.7464
123.5912
136.5675
150.6475
161.9831
165.1211
171.7696
198.5349
207.9537
245.7920
248.3923
254.5056
258.8063
282.3982
304.5776
321.8269
338.1573
349.8506
369.3900
379.1111
387.5839
407.2678
440.9902
463.7964
469.7869
519.1124
541.5763
555.9107
576.6049
584.1826
614.2414
629.9234
648.6964
658.3900
680.8517
683.4773
685.1038
710.9325
732.0187
741.6907
772.2346
790.5369
802.0583
809.5640
817.5376
828.8453
832.9366
842.5866
872.0727
899.7377
911.2680
918.1900
938.5791
954.7807
957.8065
977.4617
997.5226
1004.1874
1026.3497
1030.3723
1030.6888
1039.4003
1086.1507
1097.6405
1114.0568
1114.5427
1120.5310
1136.2302
1137.5784
1143.7050
1149.6109
1151.6284
1172.7442
1173.7303
1184.1448
1206.1596
1211.9435
1231.5893
1245.9196
1252.7401
1262.8291
1263.6797
1270.7870
1277.2315
1288.4907
1293.8597
1307.1927
1329.6614
1345.3835
1358.9620
1367.8393
1383.9983
1400.3688
1403.5198
1412.3035
1437.9983
1461.1703
1461.5559
1462.6824
1468.1003
1473.9652
1474.4178
1476.1838
1480.9677
1484.6726
1487.2746
1489.0680
1575.8887
1598.5182
1607.4089
1624.1833
1648.0559
1684.7069
2969.3457
2979.0639
2983.3581
2995.9185
2999.8956
3006.2569
3008.0431
3012.2292
3018.1085
3061.1056
3066.2629
3068.6309
3073.5054
3081.9144
3084.9189
3091.1228
3093.1442
3096.7248
3113.1607
3113.3726
3164.1239
3184.3400
3188.3435
3553.6594
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2529
2.6981
-0.6163
3.0380
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.7357
-156.0264
-165.3455
-6.6558
3.2892
0.2732
Report data
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