GENERAL INFO
Title:
000106119
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86510
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:
-2590.98088327
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1190
-3.0305
0.5157
3.7336
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-208.0287
-187.9093
-199.2466
-0.5375
1.3216
-3.3705
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2590.98079116
Eh
Zero-point correction
0.283655
Eh
Thermal correction to Energy
0.319852
Eh
Thermal correction to Enthalpy
0.320796
Eh
Thermal correction to Gibbs Free Energy
0.209366
Eh
Sum of electronic and zero-point Energies
-2590.697136
Eh
Sum of electronic and thermal Energies
-2590.660939
Eh
Sum of electronic and thermal Enthalpies
-2590.659995
Eh
Sum of electronic and thermal Free Energies
-2590.771425
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-18.5341
2.1399
7.9461
17.5045
24.4036
31.3516
40.3041
44.7483
59.9456
61.0629
62.8127
73.8713
96.4260
100.2460
106.4818
110.8315
118.5752
130.5415
132.4913
146.0370
163.2760
172.6383
178.7147
185.5061
191.7273
194.5903
210.4299
214.5632
228.7137
242.3348
244.1213
246.2500
264.5230
266.6062
276.4459
281.6849
286.6143
296.1197
297.3131
304.7796
314.8903
330.5431
340.8395
358.1896
365.5688
371.3659
386.9759
392.3006
404.5984
418.6598
434.0389
442.5343
449.9856
463.3658
490.6875
513.5666
534.3415
550.2110
563.8831
576.7098
583.2188
588.1062
598.0026
630.1084
654.8074
752.4106
773.6658
777.0660
783.7512
819.2563
834.7176
842.7958
866.2584
896.3926
919.3853
945.8624
952.8497
971.0001
980.3589
986.2935
991.5188
996.3202
1010.8863
1014.5506
1015.5719
1032.9085
1041.6543
1046.3357
1049.9550
1054.3656
1076.3023
1079.8752
1085.4878
1087.3435
1105.9147
1111.6336
1131.1890
1135.5923
1148.3210
1164.3930
1191.4211
1193.1883
1223.9516
1276.9660
1287.1527
1317.8944
1344.1869
1357.7436
1380.9603
1392.0023
1400.6834
1415.1955
1442.0902
1450.3108
1456.8680
1461.7467
1468.9760
1472.7029
1489.9765
1610.4801
1651.6094
2985.6975
2991.8919
2993.1444
2996.6833
3007.3262
3050.2387
3060.7702
3075.8037
3076.4994
3092.3361
3102.2427
3105.1761
3114.7974
3217.2006
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2038
-3.0065
0.2204
3.7342
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-207.2181
-187.1391
-200.2238
-0.1615
1.2700
0.3038
Report data
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