GENERAL INFO
Title:
000109409
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85366
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 26 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:
-736.653668144
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4445
0.6915
-1.0393
1.9092
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.2308
-107.8157
-99.6915
-7.3753
5.6926
3.9212
JOB
|
Energies
Energy
Value
Units
SCF Done:
-736.653630061
Eh
Zero-point correction
0.377865
Eh
Thermal correction to Energy
0.396986
Eh
Thermal correction to Enthalpy
0.397930
Eh
Thermal correction to Gibbs Free Energy
0.329347
Eh
Sum of electronic and zero-point Energies
-736.275765
Eh
Sum of electronic and thermal Energies
-736.256644
Eh
Sum of electronic and thermal Enthalpies
-736.255700
Eh
Sum of electronic and thermal Free Energies
-736.324283
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-37.1197
12.3834
26.8275
37.8630
73.9216
87.4937
121.4160
125.4051
132.9054
174.1140
181.9311
201.2337
202.8895
219.8961
247.7968
260.6283
272.2177
301.5999
316.5715
341.9691
383.5549
389.4994
419.0902
428.8117
436.1060
468.7807
474.9572
504.4790
562.4776
572.0527
603.9072
622.6917
698.0648
728.7267
733.1834
770.5322
810.7915
850.0868
863.4149
882.9271
894.8886
917.2360
929.6582
934.4440
941.3782
945.5738
972.4198
977.4314
987.2611
994.3283
1012.8811
1040.2651
1049.1283
1063.4957
1072.8297
1076.2591
1093.1890
1121.0216
1135.6493
1156.9191
1171.1474
1189.1250
1207.5879
1212.1305
1229.9654
1260.3578
1266.1215
1278.5373
1294.0241
1297.2458
1312.0404
1313.6028
1324.5210
1329.5879
1338.4699
1344.6685
1359.2867
1376.3487
1379.8867
1385.2484
1393.4290
1433.3120
1447.4580
1452.3120
1454.7970
1457.9389
1459.7576
1465.2207
1465.6568
1471.8540
1475.3261
1477.8485
1482.1724
1488.0232
1493.8341
1643.6541
1659.8755
2953.0656
2960.2684
2963.7421
2966.1064
2971.3283
2977.7362
2984.3073
2988.8363
2989.9577
3006.6209
3012.1835
3017.6777
3033.3745
3036.2555
3045.3867
3054.9481
3059.7347
3061.9693
3070.0752
3077.2257
3080.8108
3085.4294
3094.6166
3099.9409
3141.9313
3178.2171
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4581
0.1253
1.2255
1.9088
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.4025
-102.7972
-104.5119
3.9450
8.3181
-5.5407
Report data
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