GENERAL INFO
Title:
000229131
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192626
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C13H24O2
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:
-659.295477457
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6080
-0.5551
0.4345
1.7557
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.7868
-99.2183
-90.9548
-6.0662
2.6100
-3.2263
JOB
|
Energies
Energy
Value
Units
SCF Done:
-659.295467738
Eh
Zero-point correction
0.344965
Eh
Thermal correction to Energy
0.363221
Eh
Thermal correction to Enthalpy
0.364166
Eh
Thermal correction to Gibbs Free Energy
0.293870
Eh
Sum of electronic and zero-point Energies
-658.950503
Eh
Sum of electronic and thermal Energies
-658.932246
Eh
Sum of electronic and thermal Enthalpies
-658.931302
Eh
Sum of electronic and thermal Free Energies
-659.001597
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1384
22.9923
28.7717
39.9978
47.4691
67.6889
80.9161
92.7664
113.9006
118.3711
140.8739
150.1758
167.4188
180.6218
243.5324
283.4946
321.1059
362.7476
426.9576
434.0743
481.3480
506.5742
611.8093
637.4553
661.4212
719.8992
723.5790
732.9155
756.6737
798.8560
850.7593
859.3865
885.1172
914.3697
921.6005
929.4501
940.1081
970.6105
983.0383
990.1508
999.7658
1005.9831
1013.5691
1035.9491
1046.7352
1061.8783
1077.5747
1081.0610
1086.5666
1096.8541
1112.1200
1146.8348
1160.3754
1175.5339
1193.4778
1202.1783
1208.7703
1235.1267
1239.1126
1259.2340
1265.3962
1276.8226
1278.6582
1282.6319
1290.0674
1292.4235
1294.7698
1301.8583
1322.6645
1325.6633
1332.5125
1345.8769
1353.9873
1357.7850
1371.8347
1424.8263
1448.1614
1457.3712
1460.0444
1461.9411
1464.8288
1467.8031
1472.8821
1476.6189
1481.4513
1486.9175
1657.5086
2949.1704
2950.2681
2951.4287
2952.8201
2958.2888
2961.3805
2966.2549
2968.0269
2981.3186
2983.9536
2988.1514
2991.4147
2992.2240
3003.2948
3013.3395
3024.6832
3035.5817
3044.7298
3060.3135
3070.1254
3086.0098
3088.9757
3103.6355
3192.3921
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6135
0.5656
0.3989
1.7557
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.7886
-98.9950
-91.2945
-6.1012
-2.2876
3.5046
Report data
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