GENERAL INFO
Title:
000109303
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85436
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 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:
-699.554144059
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9724
0.5645
2.7666
2.9863
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.4829
-102.9102
-108.8369
-0.2631
-8.9296
0.3007
JOB
|
Energies
Energy
Value
Units
SCF Done:
-699.554136381
Eh
Zero-point correction
0.381532
Eh
Thermal correction to Energy
0.399807
Eh
Thermal correction to Enthalpy
0.400751
Eh
Thermal correction to Gibbs Free Energy
0.335695
Eh
Sum of electronic and zero-point Energies
-699.172605
Eh
Sum of electronic and thermal Energies
-699.154329
Eh
Sum of electronic and thermal Enthalpies
-699.153385
Eh
Sum of electronic and thermal Free Energies
-699.218441
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.2869
52.1055
66.6626
88.6251
118.8452
142.5748
150.9654
179.9006
196.4001
216.2408
218.7837
227.8814
240.1928
250.6702
277.5887
288.4320
298.7887
323.5972
348.8281
361.4331
395.4282
420.9656
440.4223
446.7444
477.1790
498.0900
528.4038
579.4612
623.1880
649.5816
675.7892
749.2138
787.2211
795.2307
809.8985
830.8228
868.7564
873.2095
889.2531
914.5322
931.6358
937.5125
941.5217
957.4936
973.1527
987.1101
1003.1657
1006.0952
1010.0110
1018.2798
1038.0194
1064.4565
1068.1332
1080.3730
1101.5769
1114.5655
1122.8560
1132.4047
1143.0388
1163.2630
1180.3156
1194.8445
1213.9464
1234.7484
1241.0767
1251.2329
1266.4020
1270.4792
1289.3146
1298.3317
1303.4320
1316.7298
1328.3426
1331.0935
1334.1462
1341.8526
1352.2236
1356.9370
1375.0252
1381.7229
1387.2382
1393.5578
1394.6680
1428.9623
1454.7726
1460.9328
1461.8307
1468.3366
1468.6787
1476.1682
1477.7604
1478.4420
1479.3824
1482.6738
1497.3486
1624.4679
1665.7354
2927.9236
2942.0583
2945.6061
2951.3799
2956.0365
2958.5182
2966.1059
2967.0797
2971.5832
2989.3286
2990.1990
2990.4044
2996.0082
2998.8661
3012.7590
3052.5202
3054.6750
3057.8295
3061.0225
3071.9467
3072.9117
3078.7770
3079.6675
3092.1599
3098.9086
3114.8283
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0218
-0.5400
-2.7536
2.9863
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.6396
-102.9146
-108.7328
0.1329
8.8157
0.4213
Report data
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