GENERAL INFO
Title:
000251237
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192647
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C15H26O4
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:
-886.936826860
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5298
0.0175
0.2203
0.5741
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.6298
-110.3202
-130.5272
-5.7711
-8.7217
-0.3649
JOB
|
Energies
Energy
Value
Units
SCF Done:
-886.936763017
Eh
Zero-point correction
0.382951
Eh
Thermal correction to Energy
0.407099
Eh
Thermal correction to Enthalpy
0.408043
Eh
Thermal correction to Gibbs Free Energy
0.322965
Eh
Sum of electronic and zero-point Energies
-886.553812
Eh
Sum of electronic and thermal Energies
-886.529664
Eh
Sum of electronic and thermal Enthalpies
-886.528720
Eh
Sum of electronic and thermal Free Energies
-886.613798
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.9546
17.1066
18.6567
29.1327
32.6648
37.0189
47.0648
53.8945
70.1885
80.4295
85.8560
96.0083
114.0579
166.7008
177.2641
199.0370
211.5536
218.2586
221.9991
235.1656
257.8756
279.0595
296.2867
320.0229
342.6434
350.3510
368.5721
408.6345
429.2133
446.2482
453.6373
515.3580
551.8828
579.2990
595.0529
623.7739
631.7020
676.0102
760.8539
775.5456
809.3533
824.0013
835.1636
893.4934
908.7675
911.3993
914.3209
924.4224
934.8328
936.9483
957.2899
961.7253
984.2446
993.3803
998.8644
1011.8569
1014.1774
1040.9288
1054.0096
1075.2082
1099.1651
1109.1448
1118.5507
1148.9782
1160.8309
1171.4687
1180.9370
1195.0821
1216.9050
1218.2296
1231.0856
1239.1614
1268.5868
1286.2525
1286.9034
1297.1783
1307.5604
1327.0353
1332.1973
1333.8147
1340.8960
1356.4957
1372.7398
1377.7546
1382.2804
1393.5215
1396.2982
1432.4426
1448.3454
1452.3103
1454.7951
1458.1391
1467.4304
1469.7808
1470.6658
1473.3986
1481.6980
1482.7736
1485.3514
1487.2376
1639.6517
1648.0312
1663.8967
2957.9195
2962.1149
2965.6353
2968.3427
2975.9841
2976.2833
2989.1618
3002.0343
3006.6961
3018.0109
3023.7933
3035.0895
3053.5324
3057.1114
3057.9399
3063.0608
3071.9754
3072.7282
3072.7750
3073.9641
3093.6229
3096.1927
3100.1430
3124.0955
3142.8816
3204.6062
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5061
0.2464
-0.1134
0.5742
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.0554
-120.1572
-123.3501
7.3927
-4.8050
9.2058
Report data
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