GENERAL INFO
Title:
000111885
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88311
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 32 O 3
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:
-815.377268114
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8476
0.5904
-0.9373
2.1543
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.7902
-112.0334
-114.1730
0.3267
2.5950
-1.0399
JOB
|
Energies
Energy
Value
Units
SCF Done:
-815.377295812
Eh
Zero-point correction
0.447348
Eh
Thermal correction to Energy
0.471986
Eh
Thermal correction to Enthalpy
0.472931
Eh
Thermal correction to Gibbs Free Energy
0.389697
Eh
Sum of electronic and zero-point Energies
-814.929947
Eh
Sum of electronic and thermal Energies
-814.905309
Eh
Sum of electronic and thermal Enthalpies
-814.904365
Eh
Sum of electronic and thermal Free Energies
-814.987599
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.6029
26.7757
34.7711
43.2953
46.4444
59.2789
67.1198
72.6173
81.9486
88.7457
111.3270
116.3436
124.4549
142.2991
144.9493
157.1658
163.0294
185.6010
195.8989
227.0757
230.3181
241.3568
253.4004
269.5576
299.0831
330.0010
342.5888
362.5697
370.5337
416.9434
458.4513
484.1285
494.5377
587.6865
638.5729
720.2851
723.5075
731.1702
735.5480
752.0379
784.6503
815.9424
818.2275
820.2017
847.3061
885.0086
888.7341
904.2969
917.2050
950.4846
982.3190
986.3246
1002.6188
1024.5227
1028.7078
1036.3892
1043.8492
1056.1661
1065.5005
1081.0901
1081.8520
1083.4021
1101.6608
1111.2238
1121.6913
1138.6944
1142.5070
1151.8419
1161.0886
1185.2362
1209.1152
1214.5180
1240.7026
1244.8998
1247.8408
1253.5737
1267.7230
1274.7715
1279.2574
1286.1127
1289.0213
1294.6658
1296.3675
1302.0741
1319.7749
1337.0463
1350.8574
1354.4838
1355.5053
1357.6529
1359.8366
1371.4859
1390.4358
1393.9736
1394.5532
1445.2520
1459.7879
1459.8873
1460.8846
1461.2055
1463.5721
1465.0721
1470.3058
1476.0491
1477.0436
1479.5990
1481.9126
1482.4562
1486.6729
1488.4302
1496.6306
1500.9747
2946.1802
2948.4980
2949.9436
2951.8571
2956.4243
2962.2909
2966.9641
2967.9890
2971.2238
2973.9348
2981.5220
2985.1203
2990.1483
2991.0324
2991.2923
2991.4983
2997.9290
3001.7423
3015.7819
3028.2036
3028.8902
3039.1695
3039.5499
3044.9497
3067.7495
3069.5068
3070.8983
3087.8511
3088.7623
3097.6242
3099.0889
3547.8549
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8594
-0.5377
-0.9456
2.1543
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.6160
-112.1054
-114.1759
0.5308
-2.5263
1.0522
Report data
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