GENERAL INFO
Title:
000106120
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86509
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 14 F 11 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:
-2353.42777013
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.0607
0.0113
4.7452
6.9375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.0759
-180.0597
-184.7561
2.2604
-9.6348
-8.1610
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2353.42769665
Eh
Zero-point correction
0.272966
Eh
Thermal correction to Energy
0.306199
Eh
Thermal correction to Enthalpy
0.307143
Eh
Thermal correction to Gibbs Free Energy
0.204082
Eh
Sum of electronic and zero-point Energies
-2353.154730
Eh
Sum of electronic and thermal Energies
-2353.121498
Eh
Sum of electronic and thermal Enthalpies
-2353.120553
Eh
Sum of electronic and thermal Free Energies
-2353.223614
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.6522
14.0356
16.5176
23.5261
30.1351
37.2247
43.3308
48.5034
52.9290
55.2345
60.8756
75.4083
82.3923
88.5369
100.9514
118.8130
142.1849
159.3527
169.2350
169.5773
182.2750
190.6141
191.7662
203.8195
210.9142
215.1326
225.1276
228.3273
237.0288
255.4431
261.4001
274.0700
284.6006
293.8321
297.9666
322.7155
328.5676
335.5577
338.1857
343.3060
366.9494
371.7201
395.3905
398.0035
419.1000
430.1964
444.9052
458.3186
486.3401
495.2622
507.5970
524.3032
541.4293
563.8401
586.1358
600.3630
611.4971
633.2220
640.7511
665.1306
745.3296
777.6508
784.4666
802.1798
816.8056
837.1341
874.3499
924.6625
955.1509
965.0461
969.5847
985.0743
993.2862
1008.9935
1010.3621
1018.9638
1026.0374
1028.6481
1041.9617
1048.4912
1053.5003
1060.4533
1063.8393
1066.2317
1084.8393
1089.9419
1102.3317
1113.5335
1137.5736
1156.3256
1175.0042
1194.7243
1205.8330
1246.9324
1281.8847
1290.0188
1309.7333
1319.6312
1355.8050
1373.5876
1390.6893
1397.3328
1416.6423
1449.9462
1456.8973
1458.3867
1469.6572
1470.6993
1471.8406
1484.3250
1613.2697
1652.9239
2971.9142
2990.6575
2991.9791
2998.9289
3044.6039
3056.0784
3063.2224
3073.9599
3088.2679
3099.3783
3105.0684
3106.9777
3131.5894
3217.3403
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.1357
0.3135
-4.6542
6.9379
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.7811
-179.3874
-186.1426
0.2099
-10.0795
6.0834
Report data
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