GENERAL INFO
Title:
000054313
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34864
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 32 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:
-1156.82362334
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5863
-1.0984
-1.0297
2.9926
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.4744
-166.4875
-151.8272
-12.1599
20.6174
3.9759
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1156.82349901
Eh
Zero-point correction
0.489971
Eh
Thermal correction to Energy
0.518344
Eh
Thermal correction to Enthalpy
0.519289
Eh
Thermal correction to Gibbs Free Energy
0.422755
Eh
Sum of electronic and zero-point Energies
-1156.333528
Eh
Sum of electronic and thermal Energies
-1156.305155
Eh
Sum of electronic and thermal Enthalpies
-1156.304210
Eh
Sum of electronic and thermal Free Energies
-1156.400744
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-25.3005
-9.7833
2.9660
7.9031
13.3524
18.1625
24.7497
34.8054
43.8022
51.8382
61.4446
78.2184
80.7988
86.2009
90.9501
132.5120
146.1754
172.9774
189.6580
201.7549
208.3313
229.3961
234.8027
244.6552
261.4695
287.2820
308.0682
312.0653
321.6563
332.0301
350.0136
353.7436
360.8807
381.4680
404.7954
419.9007
424.9490
438.4558
480.9162
497.4394
499.9187
511.5417
526.6062
535.4839
587.0095
599.0961
611.3254
618.8000
638.8649
689.9866
723.0747
735.1072
773.0073
811.6149
820.1002
832.1557
851.2943
855.2251
860.0518
871.6285
872.2096
902.9076
921.2498
939.3148
954.0878
959.9152
977.9943
986.2466
1009.9157
1013.2498
1024.1844
1030.0374
1031.8812
1034.2217
1042.1231
1048.2120
1051.4691
1068.5576
1069.6227
1076.0863
1081.1635
1095.3389
1098.6306
1122.7301
1123.5358
1129.8496
1138.1001
1151.7249
1168.4283
1180.3968
1185.2791
1189.9268
1196.9577
1203.1804
1228.8162
1230.5899
1243.1259
1249.6890
1253.4062
1258.7244
1265.8450
1267.8328
1271.8095
1275.5064
1283.7450
1284.6049
1290.8348
1296.0560
1301.8388
1313.6149
1315.4633
1326.6312
1333.3552
1336.7788
1356.3042
1357.3160
1368.8895
1372.5021
1375.7003
1385.7682
1401.2706
1437.0730
1450.4059
1453.5882
1457.4997
1463.3863
1463.7101
1464.2901
1468.8793
1470.0353
1478.4650
1483.7611
1669.9738
1674.1372
1696.6177
2279.3012
2943.6645
2952.0197
2956.1357
2963.3053
2966.3770
2971.2879
2971.3891
2981.0981
2986.0159
2988.0726
2989.8086
3000.1955
3002.1267
3011.2613
3014.4591
3015.8381
3029.7429
3031.6667
3031.9293
3032.6612
3057.4862
3059.4063
3059.4598
3066.8909
3068.5246
3069.4854
3075.0387
3081.4168
3106.2937
3511.2040
3543.8148
3556.0210
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5442
1.2349
0.9781
2.9924
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.1683
-165.2716
-153.3879
10.2378
-21.8243
5.0077
Report data
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