GENERAL INFO
Title:
000107133
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86172
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:
-544.911807974
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8309
0.5172
1.4689
1.7651
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.1635
-82.7366
-81.2802
1.5722
-4.2306
-3.6155
JOB
|
Energies
Energy
Value
Units
SCF Done:
-544.911968189
Eh
Zero-point correction
0.313419
Eh
Thermal correction to Energy
0.328270
Eh
Thermal correction to Enthalpy
0.329215
Eh
Thermal correction to Gibbs Free Energy
0.273231
Eh
Sum of electronic and zero-point Energies
-544.598549
Eh
Sum of electronic and thermal Energies
-544.583698
Eh
Sum of electronic and thermal Enthalpies
-544.582754
Eh
Sum of electronic and thermal Free Energies
-544.638737
Eh
IR spectrum
Selected frequency:
.... select ....
Base
51.2470
81.6632
97.9983
136.3586
155.8259
182.5707
211.0944
230.5907
235.0904
244.3924
265.6186
280.1586
298.0469
315.2286
339.6375
362.5394
415.8637
417.3266
436.4957
457.6400
473.0201
492.1723
546.2622
651.1667
691.1164
765.2692
807.2964
816.7819
844.2294
873.0289
896.2179
921.1107
943.8337
951.8579
967.0512
974.1179
993.6228
997.0263
1036.0001
1058.0445
1062.5933
1064.5198
1081.2661
1091.2479
1127.7009
1141.4044
1142.6158
1155.9551
1179.3715
1202.4502
1237.9992
1244.1322
1257.6007
1274.6097
1286.6665
1304.1564
1312.1991
1315.2094
1335.2365
1347.8496
1348.6436
1378.6285
1381.1005
1385.6543
1388.1045
1395.3833
1416.8874
1461.7386
1462.7120
1464.7064
1466.4718
1472.8661
1475.7354
1478.4020
1483.7883
1484.5107
1493.1517
2932.0050
2946.1459
2958.0056
2964.6694
2970.1428
2972.3258
2974.4978
2980.7512
3009.9030
3030.5867
3044.7271
3050.2265
3056.7879
3059.4054
3059.8190
3066.7848
3069.8429
3081.1289
3083.3033
3087.4645
3099.7899
3559.0502
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8793
0.3177
-1.4975
1.7654
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.0536
-81.7621
-82.4163
-2.2598
-3.7730
3.6598
Report data
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