GENERAL INFO
Title:
000114506
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90116
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 36 O 1
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:
-857.758016596
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3948
1.0036
-0.3210
1.7480
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.3611
-130.7149
-133.9460
-6.5886
-0.6133
1.6768
JOB
|
Energies
Energy
Value
Units
SCF Done:
-857.758149359
Eh
Zero-point correction
0.520080
Eh
Thermal correction to Energy
0.542453
Eh
Thermal correction to Enthalpy
0.543397
Eh
Thermal correction to Gibbs Free Energy
0.470888
Eh
Sum of electronic and zero-point Energies
-857.238069
Eh
Sum of electronic and thermal Energies
-857.215697
Eh
Sum of electronic and thermal Enthalpies
-857.214753
Eh
Sum of electronic and thermal Free Energies
-857.287262
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.0320
41.1695
51.8536
84.3645
88.2948
126.6972
142.1033
163.3753
178.2281
189.5738
193.6095
208.7859
213.4709
219.4734
252.4801
260.6726
269.5095
287.0429
305.7070
311.4032
322.9572
324.6837
328.6070
363.9994
379.1479
385.1093
395.2575
409.7611
412.6438
433.7638
452.7400
462.8532
475.1870
487.3905
513.6672
540.3878
548.8529
620.5886
654.7502
711.6448
755.4478
775.1093
780.4044
806.7655
830.1755
850.2203
862.2365
876.5533
887.3026
894.2186
912.0965
916.0858
923.3920
935.1036
946.0283
955.4785
961.1150
968.4239
977.7423
981.7794
994.2892
1001.3362
1020.6799
1031.9167
1042.2762
1058.1765
1076.7462
1081.4492
1089.4848
1096.9822
1098.2070
1102.5773
1115.5853
1124.2177
1140.1054
1154.7171
1165.5152
1168.4447
1179.0084
1189.9936
1190.9544
1195.5910
1203.5705
1218.3116
1239.1912
1242.1847
1259.5359
1267.9083
1277.2546
1281.9396
1292.4373
1298.4828
1303.1262
1307.1579
1321.3508
1324.7500
1326.9990
1331.8170
1335.1344
1336.5691
1342.3319
1348.0595
1351.7233
1354.0256
1357.5125
1363.5390
1371.1987
1376.5695
1385.8153
1392.8941
1395.1719
1403.1420
1455.1880
1456.3134
1460.4800
1463.6131
1464.3337
1466.8845
1470.0936
1471.8978
1473.7808
1476.1898
1477.7546
1481.5507
1483.1071
1485.4891
1497.7957
1500.1379
1503.0201
2903.9463
2928.4780
2932.5838
2946.7575
2950.0755
2951.1978
2956.3834
2959.9559
2960.3039
2966.7724
2969.5374
2971.4150
2972.9865
2976.1058
2977.7257
2978.3655
2982.5480
2983.9439
2991.2437
3008.8113
3016.2586
3020.1675
3023.4466
3031.7940
3033.4173
3035.9575
3040.2697
3054.9468
3055.9911
3063.4013
3071.1265
3073.6028
3078.4351
3089.0588
3099.4243
3580.2305
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4022
-0.9747
0.3735
1.7481
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.2029
-130.7090
-134.1113
6.5625
0.2992
1.5068
Report data
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