GENERAL INFO
Title:
000117131
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89756
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 38 O 2
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:
-934.018626930
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8696
-0.8038
-2.0608
2.3768
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.0706
-135.1736
-138.8481
-6.9354
-13.5296
-0.9599
JOB
|
Energies
Energy
Value
Units
SCF Done:
-934.018620122
Eh
Zero-point correction
0.537166
Eh
Thermal correction to Energy
0.567024
Eh
Thermal correction to Enthalpy
0.567968
Eh
Thermal correction to Gibbs Free Energy
0.468768
Eh
Sum of electronic and zero-point Energies
-933.481455
Eh
Sum of electronic and thermal Energies
-933.451596
Eh
Sum of electronic and thermal Enthalpies
-933.450652
Eh
Sum of electronic and thermal Free Energies
-933.549853
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.5293
13.0043
17.4907
23.2327
34.6848
40.6793
42.9121
50.0234
55.5331
62.0222
67.7052
78.4262
79.4131
84.4001
102.5353
117.8033
122.3419
139.3577
149.7729
152.6748
157.8518
181.8550
198.6879
213.1058
234.9157
240.6939
243.5290
246.3003
258.5746
273.7239
299.0982
317.9188
335.7236
357.9333
376.6055
426.4347
446.7921
494.5265
520.1566
530.1212
542.1122
544.2933
716.0391
720.2670
724.0557
732.8693
753.0044
756.0395
789.3825
810.9409
813.5426
814.6054
830.3649
852.2823
874.4820
878.1267
927.1250
929.1713
939.2825
968.1975
976.9765
988.4791
998.1654
1015.5320
1026.7957
1038.3856
1044.2958
1050.5183
1059.3939
1067.4985
1079.7019
1080.9367
1085.8363
1094.8748
1103.8227
1106.1556
1107.2489
1111.5568
1119.4956
1135.5901
1137.5555
1164.1833
1166.5097
1200.5054
1200.6449
1210.3476
1231.8187
1232.0429
1234.4490
1244.6913
1251.5345
1260.1712
1263.8576
1277.8599
1283.1975
1285.9411
1286.1858
1291.8059
1294.7708
1296.6350
1300.7373
1314.3962
1321.6462
1322.3251
1331.2178
1343.7028
1352.7488
1354.8179
1357.6426
1357.7128
1375.0764
1383.2785
1388.9425
1395.1992
1398.9858
1448.7755
1454.9242
1456.9248
1459.0489
1459.3948
1460.0375
1460.1986
1462.9026
1463.3258
1467.1368
1475.1251
1475.3878
1478.1587
1479.5515
1481.4586
1482.8160
1486.6846
1487.1065
1492.1359
1494.1724
2274.1400
2844.9853
2918.0886
2932.4998
2947.9487
2948.6816
2950.1857
2953.4275
2957.0917
2958.5701
2962.2504
2963.3495
2966.5981
2969.1629
2971.9895
2976.0242
2983.1379
2984.3631
2985.8625
2988.6736
2992.6933
2993.2310
2997.4355
3000.5303
3009.9681
3015.6555
3018.9203
3026.9250
3030.7955
3039.4204
3043.0635
3053.0546
3061.9325
3069.5205
3071.3952
3089.6712
3090.5276
3100.7551
3100.9677
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8917
-0.7717
-2.0636
2.3768
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.0288
-135.1770
-139.0321
-6.6175
-13.2301
-0.9702
Report data
This HTML file