GENERAL INFO
Title:
000111907
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88300
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 16 F 11 N 2 O 2 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2182.67246195
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
26.5739
2.7888
2.8418
26.8705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
4.0186
-159.0714
-150.6205
15.3982
-2.1524
-6.4822
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2182.67241582
Eh
Zero-point correction
0.286157
Eh
Thermal correction to Energy
0.317263
Eh
Thermal correction to Enthalpy
0.318207
Eh
Thermal correction to Gibbs Free Energy
0.220882
Eh
Sum of electronic and zero-point Energies
-2182.386259
Eh
Sum of electronic and thermal Energies
-2182.355153
Eh
Sum of electronic and thermal Enthalpies
-2182.354209
Eh
Sum of electronic and thermal Free Energies
-2182.451534
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1504
13.6307
25.6377
30.7611
33.2600
42.0835
51.4026
66.8378
84.0511
94.5354
96.9280
116.4513
126.3860
137.1268
149.7402
153.8469
165.1727
181.4656
195.1092
199.5054
202.3999
217.0906
237.6258
247.9293
255.8379
260.4118
266.0512
275.4172
281.3186
285.8719
289.9287
294.8172
299.9892
316.5007
329.5390
340.9778
348.8326
367.0151
381.6340
402.4712
407.2093
420.0118
431.5707
435.9604
436.4460
460.7567
466.0538
513.7867
525.1943
540.2693
557.4299
573.4215
587.2993
636.8202
653.9414
732.4792
766.8802
776.7530
831.3529
849.0897
854.7841
905.1804
915.3285
925.7338
937.2128
952.5158
978.9060
980.0213
999.7368
1021.2066
1031.0402
1045.8509
1052.9832
1056.4776
1059.4044
1060.3477
1078.0462
1082.3956
1089.7556
1115.1820
1122.2896
1127.8786
1143.0809
1167.0047
1186.6773
1190.8721
1213.2386
1247.2747
1252.5503
1265.2781
1329.6952
1331.2780
1348.3756
1372.0254
1392.3741
1422.1862
1424.2417
1442.4454
1448.1589
1454.3418
1457.9131
1466.6345
1467.8478
1474.0046
1486.2093
1488.1741
1500.9505
3002.7396
3006.4521
3026.5043
3027.1493
3030.3316
3036.2619
3065.3946
3076.2821
3111.9996
3141.1949
3142.9943
3147.2658
3148.4656
3152.2845
3155.4239
3493.0741
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-25.9126
2.2435
-3.2561
26.2125
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-4.8748
-150.2973
-157.7682
-20.5666
1.6906
7.5011
Report data
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