GENERAL INFO
Title:
000106805
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86344
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 22 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:
-544.935126564
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4257
0.2576
-1.2281
1.3250
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.3854
-82.2902
-82.8548
-0.8542
-1.9328
0.8353
JOB
|
Energies
Energy
Value
Units
SCF Done:
-544.935040957
Eh
Zero-point correction
0.314072
Eh
Thermal correction to Energy
0.327678
Eh
Thermal correction to Enthalpy
0.328623
Eh
Thermal correction to Gibbs Free Energy
0.275112
Eh
Sum of electronic and zero-point Energies
-544.620969
Eh
Sum of electronic and thermal Energies
-544.607363
Eh
Sum of electronic and thermal Enthalpies
-544.606418
Eh
Sum of electronic and thermal Free Energies
-544.659929
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-26.1860
46.5456
56.0811
147.5897
201.2883
207.5503
218.6527
227.9421
237.2782
240.2760
255.6239
283.7355
290.8876
323.7574
343.3905
371.1787
433.5459
457.2546
464.4916
519.0715
555.0854
581.4837
674.5250
788.0703
799.7190
811.0195
813.3823
858.4605
864.2113
882.5130
903.1071
915.3266
937.8619
947.6626
958.3652
971.3116
989.6029
999.9650
1010.6261
1029.0337
1061.9918
1075.5139
1098.0453
1107.9958
1114.5967
1131.5723
1159.6066
1167.1517
1196.3428
1211.5339
1218.4041
1230.5893
1246.2295
1246.8676
1267.6728
1270.2141
1286.1616
1311.4642
1321.2257
1330.2868
1374.9987
1377.5910
1386.4927
1392.2613
1398.8623
1453.8248
1457.1643
1459.9872
1463.3329
1468.7336
1474.2655
1475.7538
1477.8195
1480.6944
1487.0815
1495.6918
1501.0167
2922.1798
2933.8188
2961.4680
2964.2793
2978.4871
2980.4476
2991.3953
2993.6061
2999.6704
3008.2471
3042.8199
3050.9912
3056.3227
3056.8367
3058.6267
3059.8763
3067.1953
3069.4658
3079.6293
3088.9977
3097.7292
3103.0562
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3453
0.3701
-1.2245
1.3249
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.2999
-82.5191
-82.7465
0.0419
-2.0787
0.4648
Report data
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