GENERAL INFO
Title:
000065906
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39901
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 25 F 1 N 6 O 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:
-1431.30603799
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1797
2.9833
1.0714
5.2457
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-215.6603
-213.3680
-178.6205
14.7610
-12.8549
5.6790
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1431.30618910
Eh
Zero-point correction
0.455777
Eh
Thermal correction to Energy
0.483232
Eh
Thermal correction to Enthalpy
0.484176
Eh
Thermal correction to Gibbs Free Energy
0.394865
Eh
Sum of electronic and zero-point Energies
-1430.850412
Eh
Sum of electronic and thermal Energies
-1430.822957
Eh
Sum of electronic and thermal Enthalpies
-1430.822013
Eh
Sum of electronic and thermal Free Energies
-1430.911324
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.6487
18.9566
23.1964
26.7515
40.4254
45.9177
60.7476
67.7186
95.0804
119.2016
120.5992
127.5374
151.8978
170.3842
187.9531
191.9581
193.2889
214.2236
231.0888
247.5156
272.0615
281.2820
309.9391
328.7766
341.5081
344.1422
366.6014
376.1652
385.6887
394.7905
406.5322
412.7497
423.4433
441.3094
465.4403
473.9343
480.8068
508.4882
512.1949
533.1206
548.9111
579.8840
590.1112
608.9131
629.0959
642.8054
643.7854
669.8711
690.9915
698.8702
699.4626
737.8656
744.5919
747.4960
752.8977
758.2449
763.5867
790.0886
809.0932
809.7381
818.6820
823.5774
829.8179
832.1358
848.0222
875.0123
881.4291
924.5233
926.9256
931.8288
940.9617
953.1659
961.0658
966.5008
971.9643
978.9127
987.5782
1000.7208
1007.0500
1012.7593
1029.0045
1062.5412
1064.1970
1096.6536
1099.8886
1107.6445
1116.4268
1125.1221
1135.0804
1148.0716
1152.2922
1155.7934
1164.7934
1181.4013
1189.0050
1194.8663
1204.1484
1207.0137
1220.0553
1239.5926
1251.1878
1258.4572
1273.1273
1284.0410
1293.6814
1303.2186
1304.4420
1310.0908
1322.5913
1338.6278
1341.1979
1343.2808
1348.0230
1369.7266
1373.3232
1375.4271
1389.2399
1394.1290
1404.8758
1413.5122
1419.4852
1446.2022
1451.8480
1454.0784
1463.6480
1465.2712
1467.4711
1476.2990
1477.7622
1489.4147
1499.6399
1505.0699
1528.7615
1530.8181
1561.3917
1597.4708
1604.6707
1615.5144
1622.7859
1655.3548
2898.7802
2930.8978
2953.8056
2978.6872
2989.5791
2998.9143
3004.0574
3035.9616
3062.9401
3066.0038
3072.1710
3081.8861
3095.1338
3121.9846
3122.2585
3125.2793
3137.5411
3139.5583
3144.2135
3155.9004
3170.4762
3173.8285
3176.3143
3202.4831
3512.6617
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8695
3.4687
-0.7124
5.2452
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-211.1161
-215.2609
-180.6042
-13.1546
-14.0148
-10.0738
Report data
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