GENERAL INFO
Title:
000105831
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86606
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 28 O 2 S 1
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:
-1097.77827863
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3471
-0.3820
-1.2319
1.8650
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.9274
-124.5580
-113.5259
-1.0676
6.5540
-2.1050
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1097.77823707
Eh
Zero-point correction
0.392899
Eh
Thermal correction to Energy
0.415354
Eh
Thermal correction to Enthalpy
0.416298
Eh
Thermal correction to Gibbs Free Energy
0.334047
Eh
Sum of electronic and zero-point Energies
-1097.385338
Eh
Sum of electronic and thermal Energies
-1097.362883
Eh
Sum of electronic and thermal Enthalpies
-1097.361939
Eh
Sum of electronic and thermal Free Energies
-1097.444190
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.7738
5.2270
19.0426
24.1829
27.0651
35.9461
48.3870
55.6153
66.6156
81.6380
88.4815
114.3985
122.4964
125.3178
140.8970
149.1373
151.9232
173.8658
184.4998
234.7514
244.9373
265.3684
295.1763
329.0349
400.1704
408.9141
442.6554
484.1879
504.2288
546.0791
620.4145
680.5365
719.7214
721.5418
725.6112
739.7605
758.9655
768.6871
812.5874
850.7300
863.9029
888.1021
918.2601
920.4392
956.4883
976.4540
981.7825
996.7194
999.0294
1020.5254
1024.0568
1046.2009
1061.2067
1071.5107
1077.4100
1080.0489
1082.2275
1089.3256
1113.2470
1116.3908
1127.6035
1182.1763
1182.6394
1204.1995
1206.0597
1222.1341
1231.5600
1237.5200
1258.0250
1266.1929
1278.4052
1279.0788
1287.5849
1291.0633
1293.1578
1295.6937
1297.7721
1299.0991
1320.1551
1340.5185
1352.5234
1354.6581
1357.8125
1360.6422
1369.5578
1389.2054
1435.5396
1438.4418
1458.6380
1458.9112
1459.1977
1462.5178
1462.9215
1465.9841
1471.1147
1476.7152
1477.8198
1481.9608
1486.3232
1488.5482
1645.1939
2434.1123
2948.5600
2949.1167
2950.2656
2951.1891
2953.4862
2958.5313
2963.6459
2967.5492
2970.9081
2981.5084
2985.0204
2985.4620
2990.1963
2994.6039
2997.5948
2999.5339
3008.3053
3020.1431
3028.6936
3033.7203
3041.5260
3044.9593
3060.9421
3067.4402
3069.6006
3078.3825
3120.8573
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3482
0.1248
1.2824
1.8649
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.1112
-123.3891
-114.5521
3.4219
-5.7403
-4.2137
Report data
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