GENERAL INFO
Title:
000065158
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38672
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 26 O 4
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:
-1077.23156436
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0529
-1.8910
-4.7177
5.4815
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.7059
-134.7487
-156.2163
-2.3022
-11.4623
-9.2928
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1077.23154243
Eh
Zero-point correction
0.418650
Eh
Thermal correction to Energy
0.440887
Eh
Thermal correction to Enthalpy
0.441831
Eh
Thermal correction to Gibbs Free Energy
0.369980
Eh
Sum of electronic and zero-point Energies
-1076.812892
Eh
Sum of electronic and thermal Energies
-1076.790655
Eh
Sum of electronic and thermal Enthalpies
-1076.789711
Eh
Sum of electronic and thermal Free Energies
-1076.861562
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-255.2460
38.8374
57.2119
72.7719
79.5862
104.4290
116.5848
131.0145
147.9045
180.5958
185.2163
222.8349
226.7871
231.4254
236.9401
249.1160
256.2552
275.4465
287.8652
299.4014
307.8688
319.2516
320.6353
352.0446
356.1289
365.5550
371.9450
409.8348
422.0111
441.4814
447.4898
487.2135
510.5898
520.4507
535.3687
540.4848
552.7524
563.7157
570.6013
588.5105
602.0577
653.2343
673.5002
691.8444
726.5007
748.6135
791.6249
794.7643
817.1908
840.0477
862.2537
869.9289
879.7600
890.9994
899.7335
923.9221
931.0964
936.1005
943.8283
956.7808
957.8033
977.1054
994.4312
997.4617
1012.9655
1033.7546
1041.8272
1052.0666
1071.6085
1087.3574
1097.0286
1115.8775
1131.3551
1148.7827
1156.8575
1164.1732
1172.2621
1186.8767
1204.2038
1210.2117
1223.3328
1232.8359
1237.1065
1244.8049
1250.7873
1275.0562
1291.9737
1298.9772
1306.6841
1312.1509
1321.9978
1331.6061
1336.5972
1344.3181
1347.1485
1350.8389
1372.8568
1379.7498
1389.7654
1404.1012
1417.5741
1429.6807
1454.6795
1465.1895
1467.1905
1468.2672
1470.4295
1475.8835
1479.1239
1479.3786
1479.6929
1482.9874
1492.7543
1495.0269
1497.1724
1590.7331
1626.0199
1665.9210
2962.9795
2969.5067
2973.0872
2974.9423
2979.5999
2980.5759
2983.4203
2984.5282
3013.6407
3018.7028
3025.6173
3045.0737
3057.6438
3061.6894
3066.3562
3070.6168
3073.1324
3075.4287
3093.2234
3095.1050
3095.1365
3100.7175
3103.0231
3125.6416
3504.5745
3510.0168
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0384
1.4976
-4.8628
5.4813
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.6022
-133.5581
-158.0351
-1.4263
11.6278
7.7469
Report data
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