GENERAL INFO
Title:
000109320
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85423
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 30 O 2
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:
-739.058378259
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9127
0.3479
-1.4414
1.7411
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.4560
-107.4957
-112.6278
1.1239
-9.3738
0.5614
JOB
|
Energies
Energy
Value
Units
SCF Done:
-739.058349053
Eh
Zero-point correction
0.422009
Eh
Thermal correction to Energy
0.444417
Eh
Thermal correction to Enthalpy
0.445362
Eh
Thermal correction to Gibbs Free Energy
0.366643
Eh
Sum of electronic and zero-point Energies
-738.636340
Eh
Sum of electronic and thermal Energies
-738.613932
Eh
Sum of electronic and thermal Enthalpies
-738.612987
Eh
Sum of electronic and thermal Free Energies
-738.691706
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.3757
17.7957
25.7110
32.9037
37.3925
56.0768
78.2890
80.3207
104.5341
112.9485
150.1246
166.6125
193.9724
203.2460
207.6786
215.7001
219.2067
236.0463
246.6640
253.2503
271.1441
288.3316
319.6223
343.1427
372.2334
380.7948
396.3919
423.7989
436.0408
457.1550
525.2251
559.4770
624.5284
712.4614
729.3621
739.4398
767.9067
793.1140
808.8376
814.6235
829.7328
874.0241
903.1946
915.9921
928.6431
934.8487
952.8394
964.9437
979.4909
979.9071
1006.9638
1013.6684
1027.3274
1033.2827
1052.1953
1064.6593
1093.0687
1097.2157
1102.1698
1108.9214
1137.8606
1156.1536
1163.9319
1174.3705
1177.0569
1196.9346
1214.8844
1249.7636
1253.4292
1255.4378
1274.5864
1284.9228
1294.3496
1299.5935
1311.3013
1329.4052
1330.1045
1333.3737
1343.4999
1347.9939
1358.0285
1361.7550
1369.8061
1379.4903
1387.3358
1387.9434
1390.0175
1397.0104
1446.6858
1455.3764
1460.1273
1460.4406
1466.1897
1468.7559
1472.1641
1472.6165
1476.3885
1477.5390
1479.4884
1482.4829
1482.8268
1483.4357
1485.5630
1491.3796
1634.4535
2944.6880
2954.7891
2955.2844
2965.6660
2967.6541
2969.4585
2971.1397
2973.8136
2975.0134
2981.3057
2982.8493
2985.8385
2994.1175
3004.5734
3022.3229
3024.7040
3036.4697
3040.6961
3041.1126
3057.5981
3063.5174
3064.3510
3066.8218
3067.5805
3071.7881
3072.1938
3075.6296
3083.3900
3092.3726
3102.0238
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8972
0.4559
-1.4203
1.7407
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.3737
-107.6561
-112.6508
1.7902
-9.2943
1.0579
Report data
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