GENERAL INFO
Title:
000055492
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37061
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 19 F 1 N 4 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:
-1164.14477405
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7389
-6.9101
0.3294
8.9885
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.9573
-137.7266
-138.7019
-8.8282
-2.0308
-1.9886
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1164.14476641
Eh
Zero-point correction
0.337674
Eh
Thermal correction to Energy
0.360038
Eh
Thermal correction to Enthalpy
0.360983
Eh
Thermal correction to Gibbs Free Energy
0.285344
Eh
Sum of electronic and zero-point Energies
-1163.807092
Eh
Sum of electronic and thermal Energies
-1163.784728
Eh
Sum of electronic and thermal Enthalpies
-1163.783784
Eh
Sum of electronic and thermal Free Energies
-1163.859422
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.7617
35.5111
43.3254
51.3388
58.7677
73.4498
94.3096
108.7271
150.9315
156.1712
177.1142
185.1179
195.7936
219.0794
225.8691
241.0823
265.3276
275.9786
290.3444
304.4974
323.1732
341.8106
357.4962
367.2507
371.5566
388.1604
393.3583
437.5348
458.2005
470.8174
481.3824
510.9603
535.3495
550.7333
581.4467
596.3090
620.6039
631.3872
653.7347
693.4139
696.6199
702.4510
724.9935
733.0419
753.6261
775.7114
794.8447
832.9903
847.6107
881.3182
920.5550
922.9273
937.6597
944.0730
980.8731
1005.8975
1032.5012
1047.7340
1050.4273
1069.6951
1077.8225
1086.2793
1098.0393
1113.8899
1126.1001
1139.9648
1149.0533
1156.3187
1165.1632
1196.7868
1202.9008
1218.2941
1230.8492
1251.3570
1258.3671
1290.1890
1296.8338
1321.8205
1332.1762
1350.4104
1359.2016
1367.3891
1375.0292
1377.3171
1385.2275
1396.3573
1428.5967
1431.3479
1441.9603
1454.5870
1457.9989
1461.0880
1463.2550
1464.1207
1474.4829
1479.7723
1482.8200
1497.0357
1501.1406
1537.1341
1546.2816
1582.0268
1615.9395
1633.1322
2848.9481
2858.8405
2873.2826
2924.3299
2941.7854
2945.9392
3022.1770
3030.4683
3038.2646
3058.5801
3059.1703
3079.7537
3107.1525
3124.1486
3145.6839
3164.4913
3190.5679
3445.1032
3491.4518
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6847
6.9625
-0.0141
8.9884
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.1872
-137.8405
-138.8680
9.6329
2.5557
-2.0028
Report data
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