GENERAL INFO
Title:
000108888
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85688
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 30 O 5
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:
-1192.78683814
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3202
-1.4088
-3.2200
4.2114
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.5551
-149.6664
-160.9543
-1.0410
-18.0044
-2.6106
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1192.78684023
Eh
Zero-point correction
0.473506
Eh
Thermal correction to Energy
0.498704
Eh
Thermal correction to Enthalpy
0.499649
Eh
Thermal correction to Gibbs Free Energy
0.420507
Eh
Sum of electronic and zero-point Energies
-1192.313334
Eh
Sum of electronic and thermal Energies
-1192.288136
Eh
Sum of electronic and thermal Enthalpies
-1192.287192
Eh
Sum of electronic and thermal Free Energies
-1192.366333
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.6528
35.5793
41.2877
53.2337
82.1561
104.1396
116.7040
140.0165
154.8981
168.6928
173.6438
194.5402
210.3046
217.1252
233.5311
239.8528
246.0670
252.4303
285.1822
299.0723
304.3830
311.5260
315.7030
327.0719
331.3754
338.5127
354.7332
364.7935
369.0504
383.3325
397.7580
400.0802
420.5239
432.3174
450.2252
458.4191
465.2601
484.5730
491.7894
524.0626
540.2335
575.9144
579.2873
597.0838
626.1774
647.0012
680.6602
701.5480
721.7167
754.6912
770.0688
793.7521
816.8538
820.2200
843.2878
875.4989
882.3508
894.8657
902.4469
908.9890
916.1009
930.4822
940.2588
957.0504
966.2633
970.3086
989.0984
997.4790
1002.1896
1015.7126
1024.6247
1033.8236
1038.3526
1043.7458
1053.6262
1062.7560
1070.1066
1099.3757
1105.7438
1110.3937
1113.9015
1129.4110
1144.3719
1153.6362
1161.3755
1174.1392
1178.3816
1184.4360
1185.7443
1206.1246
1210.2133
1226.6425
1229.3739
1241.7322
1243.4390
1251.8092
1256.9028
1265.5245
1271.5425
1277.5186
1286.2605
1289.2803
1305.4997
1310.6416
1313.4140
1322.1529
1325.2835
1331.5603
1335.9320
1340.4814
1342.1929
1356.0340
1360.7319
1380.3992
1385.3358
1392.6624
1407.0004
1444.6248
1449.0279
1451.6198
1455.7342
1458.3847
1464.0191
1466.0663
1473.1273
1484.8523
1488.5039
1489.5196
1491.9204
1585.7053
1595.6103
1625.9130
2942.1184
2952.7360
2953.6069
2955.0606
2967.0873
2971.2156
2978.5897
2983.1854
2986.7172
2988.8428
2991.8471
2993.5121
2995.3326
2997.7600
3007.1800
3031.0908
3040.8659
3055.9557
3065.0872
3065.3799
3070.3324
3078.7395
3089.9369
3091.1043
3097.9536
3104.0751
3116.5547
3415.8709
3538.6377
3545.4593
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2626
1.5096
3.2152
4.2114
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.4867
-149.6764
-161.3720
2.9717
18.6368
-3.0946
Report data
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