GENERAL INFO
Title:
000064671
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39907
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 34 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:
-969.784712725
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8613
2.0205
0.0764
2.1978
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.7358
-145.1607
-143.7744
17.1104
0.5213
0.1579
JOB
|
Energies
Energy
Value
Units
SCF Done:
-969.784704426
Eh
Zero-point correction
0.502718
Eh
Thermal correction to Energy
0.529821
Eh
Thermal correction to Enthalpy
0.530765
Eh
Thermal correction to Gibbs Free Energy
0.439223
Eh
Sum of electronic and zero-point Energies
-969.281986
Eh
Sum of electronic and thermal Energies
-969.254884
Eh
Sum of electronic and thermal Enthalpies
-969.253940
Eh
Sum of electronic and thermal Free Energies
-969.345481
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.9931
15.0338
23.3707
37.7143
40.2786
43.9796
60.1824
63.8567
72.9146
80.8551
84.4691
108.3453
108.7280
110.5282
123.3699
129.3854
138.3962
147.0166
158.5157
162.1660
177.6221
207.1725
222.3918
229.9561
242.0326
286.9393
331.6827
351.0657
388.6070
403.7633
429.3012
440.8812
442.6074
486.6520
498.3182
522.9874
614.0844
661.5528
680.5328
702.1769
721.0400
721.9974
724.7649
731.5642
744.3454
764.1954
789.9848
795.9475
802.4790
828.5396
864.9704
871.5179
887.7468
910.0662
917.2858
954.4889
962.3736
977.0093
985.9076
990.5146
996.1229
1003.0764
1006.4178
1008.3561
1020.8049
1025.3544
1034.1435
1039.8336
1056.8401
1062.4595
1067.9307
1078.2043
1080.1203
1081.7181
1082.0203
1088.0223
1103.3866
1125.9000
1151.6907
1173.5789
1180.8524
1181.1436
1197.2799
1199.7749
1218.4642
1225.2382
1240.3213
1242.4732
1249.9653
1259.9885
1271.8472
1272.9761
1278.1853
1283.4010
1285.5629
1293.3986
1293.9654
1295.0911
1300.3970
1300.9568
1314.3378
1315.3944
1334.0508
1348.0078
1354.3634
1356.0683
1357.9407
1359.8227
1375.8774
1389.7502
1390.3116
1438.0773
1460.0916
1460.2167
1462.4555
1463.0457
1465.0061
1466.6542
1468.2894
1471.2168
1475.0604
1477.3861
1477.7536
1479.3326
1483.1094
1486.5914
1489.1798
1490.2736
1583.9587
1611.4205
1619.1027
2949.0520
2949.2077
2950.6558
2951.0312
2952.3731
2953.9659
2956.0308
2959.1575
2963.0380
2966.5236
2968.6459
2972.0280
2982.0391
2984.1538
2987.3338
2989.1475
2991.5718
2996.9630
3000.6882
3003.8459
3012.1429
3021.1540
3029.7859
3037.1701
3042.8204
3046.8351
3068.5585
3070.4348
3074.5681
3129.5433
3141.9806
3154.9683
3166.6423
3178.2245
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8652
2.0203
0.0199
2.1978
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.5689
-145.0636
-143.7852
18.0266
0.0147
0.1204
Report data
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