GENERAL INFO
Title:
000110002
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89165
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 12 F 15 N 1 O 3 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:
-2638.03463709
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5601
1.0675
5.1573
7.6585
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.4700
-198.3615
-196.3505
-3.7718
-23.8745
-4.6487
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2638.03456725
Eh
Zero-point correction
0.252658
Eh
Thermal correction to Energy
0.288795
Eh
Thermal correction to Enthalpy
0.289739
Eh
Thermal correction to Gibbs Free Energy
0.180482
Eh
Sum of electronic and zero-point Energies
-2637.781909
Eh
Sum of electronic and thermal Energies
-2637.745772
Eh
Sum of electronic and thermal Enthalpies
-2637.744828
Eh
Sum of electronic and thermal Free Energies
-2637.854086
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.6909
13.0618
19.8016
27.3373
29.9545
40.2345
46.3730
58.3760
65.2060
66.7845
71.5163
77.5640
104.0386
108.6927
110.0520
128.3482
129.6818
134.9598
148.7761
159.9890
164.8676
171.8792
181.3391
190.7683
193.3205
208.0703
223.1257
232.7996
241.7655
243.2297
249.2657
256.1426
266.3483
271.8547
277.0711
279.9372
288.0000
290.1503
292.5678
299.5845
305.0980
317.1087
330.2577
349.0154
373.4339
386.0913
394.4375
402.6186
413.0926
423.8492
425.2073
446.5349
463.5163
476.2246
513.1673
532.3463
543.6026
550.8848
563.5721
571.4846
587.2097
589.1285
654.2655
760.0749
767.4246
812.5494
818.8881
834.9073
867.1459
874.1439
891.1753
923.9418
967.3283
967.5264
974.2073
982.6647
986.8820
1012.2122
1013.3568
1028.8755
1033.8183
1035.3557
1042.3546
1048.2346
1057.6906
1059.1310
1078.8121
1083.8127
1083.9488
1099.4522
1105.3368
1123.9136
1137.9593
1146.3171
1152.4691
1162.5951
1173.0765
1188.9696
1191.8739
1218.9874
1267.4511
1276.6487
1281.9581
1316.4603
1352.2654
1365.9614
1418.3554
1422.6082
1460.3861
1466.0936
1467.6985
1471.9751
1475.0997
1489.1900
2920.4494
2960.0270
2964.1324
2966.6230
2976.0863
3007.5020
3019.3355
3058.7152
3059.8750
3075.4556
3101.4849
3568.2741
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6261
5.1782
-0.4329
7.6586
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.3274
-198.5168
-196.7076
-23.8053
2.2009
3.4145
Report data
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