GENERAL INFO
Title:
000058212
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35606
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 29 F 3 N 2 O 2
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:
-1489.59446754
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.1535
0.4834
2.8316
14.4420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.8278
-180.0154
-180.9814
-2.3812
1.2216
-6.5030
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1489.59431589
Eh
Zero-point correction
0.484870
Eh
Thermal correction to Energy
0.514702
Eh
Thermal correction to Enthalpy
0.515646
Eh
Thermal correction to Gibbs Free Energy
0.420262
Eh
Sum of electronic and zero-point Energies
-1489.109446
Eh
Sum of electronic and thermal Energies
-1489.079614
Eh
Sum of electronic and thermal Enthalpies
-1489.078670
Eh
Sum of electronic and thermal Free Energies
-1489.174054
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.3613
6.2027
16.9227
19.6483
24.8735
31.8341
53.7797
63.8388
72.9628
78.5920
84.6317
105.0218
121.6701
125.3175
133.5315
160.1552
169.7036
188.7340
189.7240
197.4039
215.3224
225.0109
232.8890
244.3426
254.9662
276.3397
305.2681
308.0661
311.1798
342.7969
361.4994
364.7104
368.1884
391.4578
405.3008
407.1611
422.2525
423.9869
454.1330
456.7927
463.6287
492.0803
495.3753
498.1788
500.0680
519.4950
553.6284
570.7910
583.3771
589.6267
624.8446
629.6824
632.0596
678.5020
681.4268
731.3667
739.4332
747.2103
751.3023
763.5949
788.9248
801.2992
807.3951
829.2505
841.3415
863.5292
874.6716
886.4165
921.9603
937.8510
940.8702
953.8902
962.8863
966.7792
976.8837
986.9959
991.2497
993.4912
997.8598
999.0481
1005.3169
1018.6504
1023.0093
1030.2725
1045.6293
1054.5935
1056.6337
1091.8087
1103.4266
1105.4851
1111.7320
1122.9980
1125.8964
1131.7834
1137.9079
1143.1692
1153.9602
1165.0971
1183.1702
1196.0705
1200.0765
1201.6284
1218.5528
1253.4628
1254.7369
1256.8019
1268.5874
1284.5363
1288.7044
1300.6688
1304.5831
1309.7534
1314.0692
1316.6301
1326.8791
1338.6076
1345.3682
1364.5330
1368.6827
1370.5444
1378.0690
1379.6452
1393.8595
1407.5612
1428.9851
1430.6013
1437.5150
1441.0306
1448.8127
1451.1240
1458.3380
1464.8774
1466.2827
1471.5279
1477.3980
1482.7538
1491.9658
1504.0656
1505.5263
1532.2328
1538.4557
1573.5748
1582.3956
1623.6580
1631.5709
2777.8761
2791.4165
2891.2839
2948.3768
2955.9531
2966.9198
3003.3578
3004.8529
3007.6245
3007.7711
3017.3137
3020.7312
3021.5315
3031.7564
3062.9228
3069.9961
3072.7120
3073.6860
3099.7762
3110.8716
3134.0354
3137.3604
3144.4687
3156.7592
3164.5551
3165.7658
3170.1728
3192.0073
3550.9775
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.2199
-1.8047
1.7588
14.4414
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.1197
-174.0431
-186.7115
-2.1811
-0.9696
1.0346
Report data
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