GENERAL INFO
Title:
000113557
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87539
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 26 O 6
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:
-961.088563934
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5928
0.6403
-0.1773
2.6766
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.9473
-114.8735
-112.6829
-4.7319
3.2856
-5.5688
JOB
|
Energies
Energy
Value
Units
SCF Done:
-961.088547983
Eh
Zero-point correction
0.384464
Eh
Thermal correction to Energy
0.407377
Eh
Thermal correction to Enthalpy
0.408321
Eh
Thermal correction to Gibbs Free Energy
0.330002
Eh
Sum of electronic and zero-point Energies
-960.704084
Eh
Sum of electronic and thermal Energies
-960.681171
Eh
Sum of electronic and thermal Enthalpies
-960.680227
Eh
Sum of electronic and thermal Free Energies
-960.758546
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.1600
28.4592
31.1119
50.0145
61.0178
76.8492
86.0676
92.1390
110.8795
115.1271
126.7220
136.4043
146.7386
167.6322
181.5000
191.8802
220.7577
225.4420
230.9477
250.1488
282.2304
297.8615
315.3341
344.4203
383.8782
394.9304
398.7199
436.6327
445.2489
464.6905
471.0608
500.0338
554.5521
562.1998
597.2457
677.5884
723.0231
736.6456
753.2973
771.2086
812.9574
830.9621
859.4341
888.6297
906.4468
915.0414
925.5374
953.2496
977.8735
999.4083
1001.0156
1015.5590
1027.8146
1030.2036
1032.7762
1041.1873
1053.1983
1068.0120
1079.3340
1089.0894
1092.3571
1110.9264
1122.8380
1128.5026
1149.4965
1184.9361
1190.2729
1201.6698
1216.6812
1226.0172
1231.1114
1236.2739
1251.6891
1263.6439
1267.3267
1271.9091
1278.0841
1279.5154
1288.3719
1292.0874
1294.8870
1304.2269
1318.8032
1323.4501
1346.4982
1352.5586
1354.7531
1357.1644
1368.2938
1385.9093
1388.6633
1389.2993
1396.8213
1425.2345
1463.5239
1464.7678
1466.6581
1470.4047
1475.0636
1476.3047
1481.8631
1487.9021
1493.1264
2894.4259
2952.7828
2954.1384
2956.8272
2958.9486
2962.3482
2966.7511
2969.0944
2972.2351
2985.0029
2986.7797
2987.2809
2988.1979
2998.8392
3016.1797
3031.7955
3033.1235
3038.9926
3042.2583
3066.1358
3068.6393
3071.3263
3497.2439
3520.3876
3525.9436
3576.9111
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5719
0.7065
-0.2251
2.6766
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.7126
-115.7669
-112.2707
-5.1612
3.8125
-5.2705
Report data
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