GENERAL INFO
Title:
000106084
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86519
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 16 F 15 N 1 O 4 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:
-2867.79379034
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7691
-3.2155
-0.1382
3.6726
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-239.1136
-210.4753
-224.7479
-4.5258
0.6032
2.0755
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2867.79375311
Eh
Zero-point correction
0.322517
Eh
Thermal correction to Energy
0.364056
Eh
Thermal correction to Enthalpy
0.365000
Eh
Thermal correction to Gibbs Free Energy
0.241402
Eh
Sum of electronic and zero-point Energies
-2867.471237
Eh
Sum of electronic and thermal Energies
-2867.429697
Eh
Sum of electronic and thermal Enthalpies
-2867.428753
Eh
Sum of electronic and thermal Free Energies
-2867.552351
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.6567
9.6455
12.6900
19.6247
26.6118
29.5244
38.2969
43.3100
47.4605
56.1343
63.1841
69.6824
71.6529
77.7734
85.7498
92.2505
105.1899
111.9918
129.7927
130.8272
136.8681
149.1945
160.6763
166.1763
170.4500
175.0830
179.2334
186.1548
193.6269
197.0068
208.2743
213.4588
224.5733
233.9255
240.9611
242.7398
248.8771
258.6669
271.2738
279.8696
282.6085
288.3082
291.6796
300.1305
305.1557
317.6013
322.3771
329.1913
330.4454
349.9646
374.9072
384.7295
393.1569
394.1161
395.7877
404.1083
413.6413
423.7288
446.6931
463.4268
469.0969
512.9716
516.8864
532.4754
542.6604
547.4692
563.4873
571.8928
581.2408
587.8050
589.1336
633.2818
654.4020
747.1712
767.0280
785.0200
799.6433
803.5227
818.8053
835.1216
866.5233
873.9063
888.1285
922.3032
924.6409
957.3952
967.8741
973.1312
982.6004
987.6589
990.1100
1009.7249
1013.1105
1014.9403
1028.6840
1035.2986
1042.5673
1048.2570
1050.8101
1053.1310
1059.0718
1079.2459
1080.2634
1084.0348
1092.2774
1098.0481
1105.2369
1116.2154
1124.6710
1136.8281
1146.6714
1151.2780
1163.0631
1177.3569
1189.0208
1191.8492
1257.2474
1266.2129
1282.1493
1287.8275
1307.8676
1351.5104
1357.5317
1379.5403
1397.8492
1415.9906
1423.3418
1456.5468
1459.3831
1462.8017
1468.3558
1470.8565
1471.1553
1473.6353
1486.6493
1607.3093
1653.3665
2960.3897
2968.6662
2980.0038
2990.9446
2992.5782
3007.8959
3025.4474
3047.6497
3058.1738
3059.6931
3074.4627
3081.4841
3099.0803
3103.3356
3104.2792
3216.2628
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7609
-3.2138
0.2446
3.6728
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-238.0415
-211.0734
-224.6069
3.7751
0.4925
-2.4495
Report data
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