GENERAL INFO
Title:
000124737
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90634
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 24 F 3 N 1 O 3
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:
-1430.99532453
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0113
2.7308
0.1103
2.7330
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-185.2746
-165.7076
-173.8966
16.9061
-1.4706
14.6200
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1430.99521736
Eh
Zero-point correction
0.414504
Eh
Thermal correction to Energy
0.443099
Eh
Thermal correction to Enthalpy
0.444043
Eh
Thermal correction to Gibbs Free Energy
0.349584
Eh
Sum of electronic and zero-point Energies
-1430.580713
Eh
Sum of electronic and thermal Energies
-1430.552119
Eh
Sum of electronic and thermal Enthalpies
-1430.551174
Eh
Sum of electronic and thermal Free Energies
-1430.645633
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.9404
4.0656
14.4476
22.4870
33.9287
39.4317
45.3423
52.3046
69.6752
83.9608
85.0693
90.1824
106.2594
123.6360
128.5670
134.1124
141.6751
149.8258
170.7561
176.4193
209.6860
219.0215
228.6724
262.9860
278.6593
284.4035
296.6674
302.0893
336.2382
338.1871
373.4291
381.1796
395.0463
412.9646
413.6098
430.4103
450.2368
468.4966
485.5482
501.4159
508.5298
521.9765
566.3351
601.5277
609.3504
619.3723
631.3539
662.3041
674.0165
695.4415
700.7799
717.9497
721.2278
728.1458
760.4606
765.8598
774.5948
814.8853
819.9415
820.5289
836.3136
858.9214
882.2436
889.3008
900.8062
905.2018
929.2005
937.3392
976.9199
980.1733
983.4064
984.9969
992.6343
1006.4291
1007.0158
1009.6582
1034.3748
1047.0117
1060.2398
1072.0048
1073.2435
1081.7059
1094.6455
1104.9466
1115.6152
1120.5960
1158.9531
1186.4302
1187.7628
1194.9567
1220.3678
1227.2688
1233.2459
1249.8270
1262.2742
1267.2522
1276.6844
1278.6371
1289.5009
1291.5831
1297.8748
1306.9596
1313.3232
1319.5734
1346.1757
1355.8720
1360.0741
1380.7678
1387.6243
1390.4576
1405.1479
1415.8405
1431.9461
1460.3408
1462.3423
1466.9746
1474.3919
1476.6674
1482.5381
1483.3393
1488.5610
1494.4918
1514.3663
1573.3960
1598.7582
1600.1587
1606.8816
1620.4174
1627.1001
2945.3989
2950.1063
2951.6981
2957.7989
2968.0954
2971.2261
2984.2991
2992.4012
2994.9871
2996.6365
3013.2856
3033.4957
3058.3597
3067.4519
3070.6457
3122.3550
3130.7912
3141.4230
3152.4148
3162.6205
3181.0729
3197.4625
3521.1220
3573.5211
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2093
2.7229
-0.1013
2.7328
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-182.3560
-167.7275
-173.9954
-18.7785
-0.3259
-14.6243
Report data
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