GENERAL INFO
Title:
000111622
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88407
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 6 Cl 4 F 13 N 1 O 6 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:
-4804.76651388
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9253
5.8755
-3.7177
8.5206
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-270.4305
-271.1127
-297.1626
-27.2245
7.6368
-14.9200
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4804.76653903
Eh
Zero-point correction
0.244420
Eh
Thermal correction to Energy
0.289940
Eh
Thermal correction to Enthalpy
0.290884
Eh
Thermal correction to Gibbs Free Energy
0.158820
Eh
Sum of electronic and zero-point Energies
-4804.522119
Eh
Sum of electronic and thermal Energies
-4804.476599
Eh
Sum of electronic and thermal Enthalpies
-4804.475655
Eh
Sum of electronic and thermal Free Energies
-4804.607719
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.3207
12.6675
13.6660
24.2783
24.7415
32.5271
36.9258
42.7977
51.0480
54.2088
63.7315
64.4471
68.6723
76.1523
80.8089
81.5889
88.1725
96.0461
103.3906
106.1430
123.4888
127.9377
140.0976
143.2340
150.8356
155.0194
162.7092
164.5322
183.4797
188.8390
192.7683
202.7199
202.9319
212.1620
212.8077
217.8665
222.1995
240.1752
248.9777
257.6534
262.5744
269.9025
273.7930
282.2851
282.9349
293.5738
294.7587
298.9938
300.3753
314.7998
323.2465
325.7852
329.0177
330.9599
349.0415
349.6355
367.3934
379.2038
387.6569
404.4246
420.5855
429.6512
441.2879
461.2338
462.8107
468.0315
503.4404
512.9444
520.2484
525.8505
542.4097
551.1071
573.1852
573.6956
584.8725
587.6891
606.6287
608.0244
617.1184
641.8374
647.9299
653.5282
666.4153
686.0446
688.7557
702.8107
742.7447
766.8623
796.2447
799.3958
810.7988
824.5087
836.4874
851.1686
864.9853
894.0216
902.8322
904.0386
919.5540
930.2425
967.6062
971.1139
975.5181
983.5015
987.9403
1014.4595
1025.5475
1034.7311
1042.9528
1043.1737
1050.3068
1074.2468
1080.1075
1081.2421
1096.8300
1102.0800
1109.5489
1129.8889
1152.8000
1157.8486
1161.2888
1168.6352
1190.2155
1204.9910
1231.6138
1272.7769
1285.9755
1294.9518
1334.2457
1336.9747
1370.9707
1381.6788
1396.2277
1451.0448
1492.9538
1517.2354
1545.8160
1554.5148
1588.0296
1614.7259
1647.2578
3133.0421
3136.9959
3160.9263
3183.7402
3203.0760
3527.5844
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0134
6.8905
-0.0408
8.5215
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-273.9683
-261.3406
-302.9352
26.0497
-8.1173
-4.8044
Report data
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