GENERAL INFO
Title:
000109236
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85475
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 26 O 3
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:
-735.697598310
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5034
0.3789
-2.0193
3.2385
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.7866
-91.5560
-103.1975
10.0517
5.7669
0.6516
JOB
|
Energies
Energy
Value
Units
SCF Done:
-735.697593963
Eh
Zero-point correction
0.370022
Eh
Thermal correction to Energy
0.391110
Eh
Thermal correction to Enthalpy
0.392054
Eh
Thermal correction to Gibbs Free Energy
0.315552
Eh
Sum of electronic and zero-point Energies
-735.327572
Eh
Sum of electronic and thermal Energies
-735.306484
Eh
Sum of electronic and thermal Enthalpies
-735.305540
Eh
Sum of electronic and thermal Free Energies
-735.382042
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9463
20.5237
24.5241
32.2904
45.6365
50.8134
67.3355
98.4959
116.3423
129.7689
141.0041
152.4926
167.9380
193.0490
209.6152
225.9240
227.8367
243.6021
268.6298
284.4487
292.1086
321.1165
327.4108
378.2631
425.5370
439.1805
461.1872
480.3058
548.1498
639.7718
711.8347
724.9709
737.5104
763.5340
779.7182
821.4998
832.8627
866.8258
888.9092
917.5747
921.8381
927.2935
963.7778
966.5396
985.6624
1004.5017
1009.0314
1049.2883
1065.2176
1074.7119
1082.7931
1088.0621
1095.2460
1102.6310
1116.8171
1119.3177
1127.5290
1175.6779
1177.2759
1191.3651
1210.6690
1227.0022
1240.3596
1265.9496
1277.0232
1286.2645
1292.2384
1297.2700
1301.0718
1317.6288
1333.3767
1337.0612
1354.6439
1357.8307
1361.8220
1362.1532
1371.7329
1377.1518
1389.0656
1395.8051
1434.6998
1451.9257
1463.5523
1463.6906
1465.6738
1467.3324
1471.1116
1474.2948
1476.4482
1477.3483
1482.7134
1488.9588
1489.9979
1639.4505
2938.3953
2948.6344
2954.9566
2965.5293
2970.2439
2972.2087
2972.4796
2984.2394
2985.7192
2988.5544
2998.4780
3003.8935
3016.5645
3026.8619
3027.0303
3035.4488
3043.2703
3057.9449
3068.7969
3070.5989
3083.5800
3086.4352
3086.5972
3089.4024
3097.8796
3530.6509
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5020
-0.3335
-2.0288
3.2384
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.1925
-91.5066
-103.1924
10.1598
-5.6700
-0.3567
Report data
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