GENERAL INFO
Title:
000053788
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35138
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 28 F 2 N 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:
-1162.80484749
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6588
-0.4948
2.5855
2.7136
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.2229
-159.5871
-152.5688
-16.7054
6.1475
-1.5004
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1162.80479589
Eh
Zero-point correction
0.452330
Eh
Thermal correction to Energy
0.477771
Eh
Thermal correction to Enthalpy
0.478715
Eh
Thermal correction to Gibbs Free Energy
0.394003
Eh
Sum of electronic and zero-point Energies
-1162.352466
Eh
Sum of electronic and thermal Energies
-1162.327025
Eh
Sum of electronic and thermal Enthalpies
-1162.326081
Eh
Sum of electronic and thermal Free Energies
-1162.410793
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.2962
15.1204
26.0577
30.3694
43.2725
52.4905
64.6425
72.9386
90.8230
108.0879
125.5352
145.9144
152.5802
193.3646
205.0626
209.9859
230.9646
235.5196
243.8895
283.7494
294.4595
301.8007
320.8870
327.5577
337.8368
369.8696
385.2083
393.9075
402.5844
411.6681
428.8267
444.1149
451.0812
489.2874
496.0402
499.0725
516.9001
528.5028
564.3145
596.4866
617.9826
630.8304
688.9605
693.1650
731.3612
744.6342
754.7042
763.3491
778.6924
793.7161
797.0301
799.5216
811.3101
817.9496
836.4545
839.0863
851.3800
873.6974
887.0350
913.2902
929.6045
941.4017
955.6020
964.8044
975.5366
990.4575
1005.3522
1018.6816
1046.9451
1052.2663
1073.8934
1074.9641
1079.3593
1084.4403
1093.4982
1103.5157
1112.6875
1121.9177
1138.2934
1152.5556
1155.6977
1170.6137
1178.2694
1186.9253
1196.4808
1203.9175
1206.4866
1226.7503
1245.6016
1265.2208
1269.9719
1272.8349
1279.5259
1286.8552
1291.7464
1294.1932
1302.6056
1316.9917
1335.2400
1351.9260
1356.0529
1359.3662
1362.2181
1368.8460
1371.3563
1378.0793
1386.1811
1387.9712
1391.4549
1402.2916
1425.5035
1453.0379
1460.1291
1462.4664
1465.0577
1468.7803
1475.5469
1478.4871
1482.4049
1485.2459
1488.1033
1490.7817
1493.4052
1497.2033
1578.6160
1599.5813
1609.9167
1613.1546
2853.8879
2862.2883
2898.1615
2907.0107
2933.6475
2946.2203
2976.7857
2980.6900
2983.5410
2988.4110
3015.6318
3027.3834
3032.1062
3042.8810
3050.9599
3053.9331
3071.7689
3074.5087
3076.4852
3089.8227
3090.2087
3124.6627
3141.7166
3149.9866
3170.5871
3174.1098
3175.7562
3183.4916
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7575
-0.2795
2.5901
2.7131
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.5671
-170.2064
-152.3177
-13.2899
6.4657
0.2097
Report data
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