GENERAL INFO
Title:
000109856
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85002
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 14 F 13 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:
-2590.97706039
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2032
3.4081
0.5059
4.0896
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-207.0269
-190.8232
-201.1120
7.8459
-2.4003
1.6569
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2590.97702561
Eh
Zero-point correction
0.283972
Eh
Thermal correction to Energy
0.321066
Eh
Thermal correction to Enthalpy
0.322010
Eh
Thermal correction to Gibbs Free Energy
0.208326
Eh
Sum of electronic and zero-point Energies
-2590.693053
Eh
Sum of electronic and thermal Energies
-2590.655959
Eh
Sum of electronic and thermal Enthalpies
-2590.655015
Eh
Sum of electronic and thermal Free Energies
-2590.768699
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.3891
10.5809
17.2820
20.3335
26.1627
30.1265
41.7140
43.2403
59.0204
61.0276
66.8995
71.1944
87.1768
96.1769
103.0734
110.4956
113.9388
129.6770
130.9795
148.0645
161.9009
166.8313
179.6377
184.1691
191.0478
193.2660
205.3944
211.6481
223.7191
231.2287
236.4930
244.2550
245.1689
263.1756
265.2129
279.7262
281.1441
287.4302
296.1957
304.3571
310.1996
314.9031
328.6279
330.6780
360.6777
380.1001
392.7921
404.5528
405.9187
418.4055
442.1314
460.1781
463.2448
507.8032
507.9873
513.2256
534.1502
548.5132
552.9963
562.9913
583.5935
588.2260
650.0340
654.4969
749.8947
769.6570
780.2214
799.4789
826.9452
833.7061
838.7926
867.1667
893.7109
897.6283
942.3518
948.6376
973.5976
981.4011
986.3381
996.2328
1005.8146
1012.6713
1015.3990
1032.3753
1038.6246
1046.1342
1051.0754
1053.4719
1062.0680
1076.4623
1080.4175
1085.5322
1092.7168
1096.6770
1107.8692
1131.0416
1133.0752
1146.8747
1149.2820
1163.0562
1177.1065
1191.4410
1192.3712
1256.8404
1267.1545
1283.3757
1288.3571
1308.5263
1352.6140
1361.0656
1378.6273
1411.9880
1419.8762
1458.9160
1463.1233
1465.6548
1470.5374
1471.8116
1487.2446
1623.3377
1641.6826
2959.1524
2968.0068
2980.3459
2992.0529
3008.3543
3025.2794
3047.2519
3058.7876
3059.9982
3081.1054
3102.1034
3104.8316
3160.1270
3220.9383
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2081
-3.2617
1.1015
4.0900
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-205.7284
-192.2651
-200.2795
7.3678
1.2169
-3.2204
Report data
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