GENERAL INFO
Title:
000109918
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84945
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 12 F 11 N 1 O 3 S 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:
-2162.92152316
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2725
4.0865
-4.9677
7.2171
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.7053
-160.8960
-167.1117
15.4079
-20.8298
4.2289
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2162.92152340
Eh
Zero-point correction
0.231228
Eh
Thermal correction to Energy
0.261216
Eh
Thermal correction to Enthalpy
0.262160
Eh
Thermal correction to Gibbs Free Energy
0.166385
Eh
Sum of electronic and zero-point Energies
-2162.690295
Eh
Sum of electronic and thermal Energies
-2162.660307
Eh
Sum of electronic and thermal Enthalpies
-2162.659363
Eh
Sum of electronic and thermal Free Energies
-2162.755138
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.5286
16.2386
22.6214
32.6880
35.4552
50.3012
53.8876
55.0237
61.5692
80.9101
90.4717
106.9333
114.5328
138.5775
159.2136
167.0057
176.7130
179.8505
191.4715
200.1264
204.2676
208.1168
213.5569
224.9971
229.9325
246.8751
261.5920
265.7731
277.8622
284.8217
294.1328
295.7249
322.2752
328.4580
336.3013
359.9025
373.2327
394.7802
397.5561
424.0594
440.4938
457.2808
478.6785
486.3220
503.8388
522.6781
541.1030
553.5031
586.2923
603.7483
639.8432
663.7626
763.7326
809.8888
817.6817
836.7778
865.9606
897.1880
954.7281
967.1391
975.2888
1004.5384
1012.5950
1016.2730
1025.7081
1031.2046
1033.5341
1047.9302
1059.8700
1062.3946
1065.1623
1084.6737
1085.7211
1098.9264
1114.1692
1138.3184
1147.4769
1170.3674
1192.2434
1196.3280
1204.2429
1218.4026
1268.2120
1276.9037
1283.5633
1317.0670
1362.6957
1371.1086
1418.3867
1422.7797
1461.2481
1466.2766
1468.1805
1472.9726
1478.0359
1489.1652
2920.0773
2949.8905
2965.5092
2966.2514
2977.2830
3008.8489
3022.3269
3060.9714
3062.0376
3076.2784
3096.6225
3567.4369
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8103
-3.8541
5.4160
7.2170
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.3437
-160.3314
-163.0778
17.7058
-20.9600
2.3744
Report data
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