GENERAL INFO
Title:
000112041
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88236
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 24 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:
-658.355997092
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3148
-2.0758
0.5133
4.8156
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.5485
-85.3412
-88.6737
7.8725
-2.2242
0.7927
JOB
|
Energies
Energy
Value
Units
SCF Done:
-658.356016012
Eh
Zero-point correction
0.337507
Eh
Thermal correction to Energy
0.356228
Eh
Thermal correction to Enthalpy
0.357172
Eh
Thermal correction to Gibbs Free Energy
0.287294
Eh
Sum of electronic and zero-point Energies
-658.018509
Eh
Sum of electronic and thermal Energies
-657.999788
Eh
Sum of electronic and thermal Enthalpies
-657.998844
Eh
Sum of electronic and thermal Free Energies
-658.068722
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8958
26.4189
35.0286
42.9888
70.0997
77.3412
80.2481
106.5878
115.3493
129.0781
144.4105
146.9990
151.6155
170.5205
220.3808
228.1710
280.5385
328.2883
346.7907
428.4381
448.6143
462.0056
463.5436
501.3480
513.1802
563.5609
721.8019
730.2109
753.9989
798.6200
824.2377
861.7232
886.1649
901.3341
924.8483
939.1015
985.0783
991.0194
1009.8411
1017.4361
1037.5346
1047.9452
1053.0086
1077.6007
1078.6171
1080.1025
1083.8956
1101.2522
1126.3529
1149.1213
1166.1184
1187.9572
1208.2592
1218.5785
1223.2414
1243.6037
1258.8289
1261.1173
1276.1827
1282.5124
1286.0859
1290.9656
1293.6723
1304.6584
1320.0802
1336.1434
1348.0335
1354.6147
1356.4532
1375.9739
1389.1954
1397.2735
1406.0732
1456.6968
1461.5578
1462.0024
1465.4795
1467.1627
1470.7489
1475.4504
1476.6993
1482.6969
1488.0895
1491.8704
2919.0290
2933.9673
2950.6394
2952.6999
2953.1948
2955.0288
2962.6900
2968.8486
2969.1410
2972.0728
2977.2005
2985.1727
2989.0763
2993.1689
3000.1269
3005.1632
3022.6968
3037.8963
3056.9482
3068.4549
3070.7863
3074.0352
3524.1163
3540.7248
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2737
-2.1549
0.5303
4.8155
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.9569
-85.8907
-88.7260
8.7902
-2.5015
0.9840
Report data
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