GENERAL INFO
Title:
000105551
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86715
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 30 O 3
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:
-1004.47647677
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2383
-0.4149
0.1519
0.5020
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.1419
-142.9872
-138.9031
-2.9344
-9.1118
0.8127
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1004.47645181
Eh
Zero-point correction
0.457632
Eh
Thermal correction to Energy
0.482537
Eh
Thermal correction to Enthalpy
0.483482
Eh
Thermal correction to Gibbs Free Energy
0.398889
Eh
Sum of electronic and zero-point Energies
-1004.018820
Eh
Sum of electronic and thermal Energies
-1003.993914
Eh
Sum of electronic and thermal Enthalpies
-1003.992970
Eh
Sum of electronic and thermal Free Energies
-1004.077562
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.6066
15.8669
28.5352
42.5156
47.1590
51.4794
54.5726
73.8152
90.4948
117.8890
118.6043
122.4477
126.2340
155.3341
163.8764
189.8269
211.0077
219.9011
223.7982
230.9296
244.7099
268.4878
312.9525
326.9805
336.6594
347.9548
377.6614
411.7062
419.1751
427.4563
443.4858
448.1024
475.7330
519.9109
549.2010
562.3431
621.4138
676.4104
715.3470
715.7996
722.5463
733.3930
743.7216
777.7368
786.2260
794.7884
809.0530
820.6849
828.8955
839.8625
866.4185
891.0632
899.0740
902.4814
917.9522
936.4584
952.0901
957.2602
964.4849
971.0669
999.2421
1008.8049
1035.9104
1036.9571
1041.7906
1055.1959
1057.1130
1075.3629
1089.5289
1096.6057
1101.0579
1104.8970
1110.8608
1118.3784
1135.5751
1142.5079
1149.8854
1165.0058
1181.1288
1199.1639
1212.4178
1227.9396
1233.1681
1240.9612
1250.3871
1261.3567
1266.2334
1280.6945
1286.5507
1289.6097
1295.9827
1296.7731
1304.4814
1313.2488
1314.4782
1323.6942
1339.2836
1349.9484
1351.9528
1354.4383
1362.9106
1364.2676
1378.2919
1388.3914
1400.7790
1421.2140
1453.4172
1460.6215
1461.3430
1462.5095
1462.5842
1466.6767
1470.5119
1473.7226
1475.5734
1476.9805
1480.0584
1483.0987
1487.9428
1494.1376
1586.6690
1616.0302
1634.6957
2934.1144
2943.2376
2950.6483
2953.3429
2954.0451
2957.8782
2962.0148
2967.2352
2971.4697
2978.8328
2985.7547
2988.3295
2994.7825
2997.3631
3009.0574
3011.0992
3014.9379
3021.0053
3032.1584
3036.5870
3044.8657
3054.3398
3067.9547
3070.6086
3094.8044
3106.0366
3156.1043
3161.0502
3177.0555
3208.7138
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2390
-0.4251
-0.1192
0.5020
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.8273
-143.0293
-139.0499
2.1387
-9.0207
-0.4895
Report data
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