GENERAL INFO
Title:
000066303
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39541
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 28 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:
-586.591011411
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1377
1.8267
-0.5547
1.9140
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.6822
-96.4139
-87.0162
-8.8788
2.7043
1.0867
JOB
|
Energies
Energy
Value
Units
SCF Done:
-586.590987699
Eh
Zero-point correction
0.384457
Eh
Thermal correction to Energy
0.403941
Eh
Thermal correction to Enthalpy
0.404885
Eh
Thermal correction to Gibbs Free Energy
0.333212
Eh
Sum of electronic and zero-point Energies
-586.206531
Eh
Sum of electronic and thermal Energies
-586.187047
Eh
Sum of electronic and thermal Enthalpies
-586.186103
Eh
Sum of electronic and thermal Free Energies
-586.257775
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.1455
28.1148
33.6031
47.1225
67.7539
77.3303
88.6313
104.8414
113.6564
132.9573
145.0438
154.4179
157.8145
164.2619
206.1153
230.7828
235.3815
283.5070
297.5345
322.6445
352.0609
417.3177
453.4783
456.4123
500.1686
537.1115
719.5498
722.6252
730.3847
748.0204
758.9486
782.1653
823.5499
855.6602
887.8322
898.0103
929.4752
964.0735
978.1530
995.5872
1004.1659
1014.6570
1031.0929
1041.5239
1051.4022
1065.5388
1074.2758
1080.6551
1081.0494
1084.2224
1108.5436
1119.3923
1130.8698
1182.3858
1203.1676
1208.8079
1225.2890
1234.3599
1242.0124
1260.1566
1266.1538
1277.9932
1283.3577
1284.8679
1288.3049
1295.9475
1297.3827
1309.6111
1319.5506
1331.4660
1344.4984
1352.4204
1354.1028
1357.4956
1359.8806
1365.0073
1386.3057
1388.7350
1447.1656
1458.2863
1458.4870
1460.2203
1462.1181
1463.3530
1469.0592
1471.4122
1475.2042
1477.8140
1480.9310
1485.5418
1487.6124
1487.9764
2942.2780
2946.8229
2948.2575
2949.6771
2951.1877
2954.6508
2955.5060
2961.2316
2967.0646
2968.1268
2971.0270
2981.1680
2981.7648
2985.2578
2991.3034
2997.9541
3002.0802
3007.1596
3014.9935
3026.5891
3030.7212
3039.3099
3046.9616
3067.8964
3069.7865
3073.6443
3089.1458
3532.4673
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1330
-1.8112
0.6043
1.9139
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.6367
-96.3586
-87.1254
8.7988
-2.9752
1.4058
Report data
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