GENERAL INFO
Title:
000109264
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85445
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 24 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:
-622.221029044
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2815
-0.2631
-1.9150
2.3193
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.5819
-91.4124
-96.4980
-2.5597
-7.5535
-5.3681
JOB
|
Energies
Energy
Value
Units
SCF Done:
-622.221047394
Eh
Zero-point correction
0.345185
Eh
Thermal correction to Energy
0.363072
Eh
Thermal correction to Enthalpy
0.364016
Eh
Thermal correction to Gibbs Free Energy
0.299868
Eh
Sum of electronic and zero-point Energies
-621.875863
Eh
Sum of electronic and thermal Energies
-621.857975
Eh
Sum of electronic and thermal Enthalpies
-621.857031
Eh
Sum of electronic and thermal Free Energies
-621.921180
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.5974
42.9480
56.9197
95.0955
105.1237
113.0317
129.9066
184.4938
200.9974
217.2707
223.8421
246.5372
253.9390
262.1006
273.3876
290.9282
306.5334
325.7567
357.7560
367.9976
389.1800
408.4590
418.6753
446.1338
470.9620
490.4548
534.3190
567.8767
646.6977
689.9988
785.9099
789.9234
836.4720
850.5208
866.2851
881.7642
899.8043
924.3978
936.7435
941.5780
978.0931
981.1215
983.7244
990.3399
1006.8463
1028.5765
1046.7824
1055.3824
1081.3031
1089.4893
1122.7818
1137.0670
1158.9064
1170.1864
1190.0159
1199.1958
1206.7257
1212.1360
1233.7234
1266.8427
1278.1560
1289.1121
1306.0026
1328.5355
1335.2922
1337.8828
1342.7085
1353.1735
1364.1641
1372.3065
1389.0808
1390.2439
1392.0403
1448.2025
1456.4919
1464.5851
1465.3272
1466.5471
1470.2908
1471.9102
1473.9124
1477.0703
1484.6084
1486.1833
1491.6711
1637.3804
1653.1746
2938.1230
2954.8485
2962.6030
2963.6470
2967.9956
2973.6306
2978.0785
2979.5550
2994.4709
3020.5408
3023.8319
3028.2723
3043.5976
3043.7865
3060.7842
3065.9536
3071.6840
3072.9137
3074.4448
3077.8608
3080.1443
3086.0978
3094.4541
3539.6388
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2563
-0.3378
-1.9199
2.3191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.1797
-91.7917
-96.5623
-2.7872
-7.2722
-5.7849
Report data
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