GENERAL INFO
Title:
000105538
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86718
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 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:
-700.734879817
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5768
-1.5041
2.5727
3.0354
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.6512
-111.5315
-109.4065
-1.6649
-2.1720
9.7711
JOB
|
Energies
Energy
Value
Units
SCF Done:
-700.734889695
Eh
Zero-point correction
0.404962
Eh
Thermal correction to Energy
0.424068
Eh
Thermal correction to Enthalpy
0.425012
Eh
Thermal correction to Gibbs Free Energy
0.356907
Eh
Sum of electronic and zero-point Energies
-700.329927
Eh
Sum of electronic and thermal Energies
-700.310822
Eh
Sum of electronic and thermal Enthalpies
-700.309878
Eh
Sum of electronic and thermal Free Energies
-700.377983
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.1339
38.8564
49.7927
67.7748
74.2448
86.7748
103.6544
114.4375
137.6729
152.0796
177.8640
210.7131
218.3107
225.9283
249.1397
272.6921
280.5519
296.0772
305.5832
379.6104
392.0510
408.1355
481.5467
490.9217
513.0472
543.9820
562.0119
592.0997
705.1265
715.7285
728.1526
746.8821
765.4462
782.4671
798.2930
812.1758
838.0245
848.6253
868.0250
888.1596
907.0310
950.3186
952.8048
963.1913
972.6314
987.4737
1006.1842
1007.9325
1031.3486
1039.4664
1046.6106
1059.9528
1071.2829
1075.6745
1097.6858
1105.9687
1114.2090
1123.6446
1125.9664
1156.3004
1175.3139
1181.9576
1198.7806
1210.6645
1235.6958
1249.8737
1260.9378
1263.2459
1268.5080
1273.8490
1280.1901
1281.4218
1290.3367
1291.3442
1303.5760
1307.6802
1310.9773
1316.7195
1330.7932
1338.1908
1341.9280
1347.6181
1357.3700
1365.3459
1366.0188
1396.7322
1428.7819
1449.6989
1456.6341
1460.4220
1461.6249
1463.9843
1465.0476
1470.8058
1471.9393
1474.4059
1480.3435
1481.0063
1488.1772
1619.5411
1671.8794
2950.3242
2956.4894
2957.3308
2958.6600
2962.5830
2963.0779
2965.5852
2969.6057
2975.7984
2978.1874
2982.3652
2987.0589
2989.2057
2996.7501
3000.6606
3005.7567
3007.5912
3013.4945
3015.9186
3025.5505
3032.7138
3042.5361
3043.2618
3048.0493
3053.7697
3065.8160
3074.0151
3093.9206
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5400
1.5197
-2.5713
3.0352
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.5191
-111.7481
-109.5128
1.5181
2.4147
9.7926
Report data
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