GENERAL INFO
Title:
000113513
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87563
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 32 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:
-741.187061036
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1587
-0.0242
2.8886
3.1125
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.5646
-115.8559
-120.6123
-2.6687
-1.5303
-1.4961
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.187045845
Eh
Zero-point correction
0.449881
Eh
Thermal correction to Energy
0.473801
Eh
Thermal correction to Enthalpy
0.474745
Eh
Thermal correction to Gibbs Free Energy
0.392025
Eh
Sum of electronic and zero-point Energies
-740.737165
Eh
Sum of electronic and thermal Energies
-740.713245
Eh
Sum of electronic and thermal Enthalpies
-740.712301
Eh
Sum of electronic and thermal Free Energies
-740.795021
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.8039
16.3095
35.5802
39.4716
54.2159
59.5327
65.6109
73.5720
84.1453
100.1865
107.4483
129.7914
143.5141
149.9909
157.7242
170.2012
204.2184
207.9595
228.9011
235.2511
247.7364
263.0766
287.1251
307.0168
311.2031
333.8955
351.4521
387.8841
437.9335
445.7027
467.5167
511.9552
525.9894
557.9341
674.7933
726.6157
739.0690
766.8404
770.0386
780.3959
783.8627
824.8622
848.5175
872.3756
894.9667
898.4758
903.9986
920.5213
950.6963
976.3914
979.1945
993.1389
1007.0961
1021.1857
1024.0406
1031.4213
1043.3863
1049.7371
1068.0172
1070.6489
1082.6472
1091.0958
1096.7498
1099.5644
1130.6960
1139.4014
1172.4444
1176.2794
1179.4484
1204.9758
1229.2348
1240.0685
1242.7848
1245.3727
1265.1405
1276.1221
1277.8234
1281.6045
1283.8973
1287.2784
1290.3526
1302.7720
1321.8186
1329.7089
1331.7221
1347.3803
1348.6671
1352.2087
1356.3510
1366.3885
1389.3389
1389.8425
1391.3584
1391.6944
1430.8017
1456.8161
1465.8803
1466.2975
1468.2686
1471.2366
1475.5089
1476.3287
1477.2056
1477.9626
1478.0460
1484.7661
1486.0776
1486.7097
1487.4065
1494.2294
1578.8493
1653.7668
2939.5373
2954.2621
2954.9750
2958.0744
2958.6353
2963.9587
2966.7367
2967.2558
2972.5450
2972.5947
2973.5713
2974.4762
2976.7625
2996.8412
2997.6134
3004.5027
3007.8821
3010.8132
3015.8772
3023.7677
3037.2913
3054.2120
3066.9364
3067.0515
3067.8295
3069.0594
3070.7340
3071.4840
3071.8077
3072.5042
3079.9463
3100.7615
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1728
-0.1254
-2.8802
3.1124
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.6699
-115.6492
-120.8079
2.9116
-1.7032
1.4453
Report data
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