GENERAL INFO
Title:
/Solv_Opt/B3LYP/Int_1 Int_1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/17905
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 27 H 24 Al 1 Cl 6 I 1 N 1 O 4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1502.75710810
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.7185
-42.6138
-12.3859
45.8985
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-364.0945
-715.3736
-351.9545
-111.2829
-24.9298
-129.6286
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1502.75710810
Eh
Zero-point correction
0.459872
Eh
Thermal correction to Energy
0.499891
Eh
Thermal correction to Enthalpy
0.500835
Eh
Thermal correction to Gibbs Free Energy
0.382325
Eh
Sum of electronic and zero-point Energies
-1502.297236
Eh
Sum of electronic and thermal Energies
-1502.257217
Eh
Sum of electronic and thermal Enthalpies
-1502.256273
Eh
Sum of electronic and thermal Free Energies
-1502.374783
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.4832
16.2225
19.9733
24.6016
26.0986
29.7706
35.3178
41.5558
42.8231
54.5784
69.9089
87.0305
92.7933
110.7701
115.4047
123.0070
124.6226
140.8915
141.5021
145.9502
148.4378
150.5479
155.0367
168.1296
169.4361
182.9770
184.4809
190.5910
193.5962
213.3182
216.7478
233.4102
243.7044
250.3918
254.2212
258.3419
263.4275
292.7484
306.2451
325.0746
327.0494
349.2876
351.1607
351.3952
352.8708
368.0208
371.4750
372.9458
396.0059
397.4634
398.3414
428.8239
434.4791
435.2488
457.3467
470.0529
485.8381
503.6061
510.9710
515.6925
528.3829
529.8620
541.4750
566.5412
568.6569
568.9406
586.2957
600.7569
603.6234
635.4619
641.1367
683.3325
684.1373
735.8446
743.6621
744.1947
746.3368
766.0227
780.5334
781.3526
799.5040
811.8142
854.2019
858.5758
861.4764
862.6756
877.9101
878.3355
881.1693
884.8844
888.9009
895.7850
903.7245
925.2668
925.5909
927.0364
929.3879
978.5285
984.0515
984.7800
1019.8458
1039.6141
1044.7772
1067.9222
1087.0615
1088.1031
1091.2991
1120.2952
1121.0851
1121.6252
1123.8246
1143.2458
1179.0735
1180.0735
1180.8155
1189.5405
1203.3051
1240.7031
1241.8344
1244.4920
1248.6122
1274.9915
1276.5505
1279.9305
1303.1424
1308.8740
1310.5379
1315.9917
1317.6803
1328.4251
1341.2103
1342.6136
1346.3736
1349.8688
1367.1080
1391.9612
1397.6955
1399.0738
1403.6310
1405.7019
1408.2506
1441.5350
1441.7476
1445.4696
1455.9990
1463.2389
1472.9698
1478.0707
1479.0430
1483.0611
1486.3830
1487.9420
1488.1005
1488.9914
1500.1632
1503.0874
1586.4441
1586.6596
1587.6795
1622.0063
1622.1555
1624.7651
2989.9007
2998.6434
3001.1155
3010.8005
3012.8847
3022.4778
3026.8342
3028.9898
3030.9628
3041.9812
3060.5774
3071.5864
3072.8392
3080.4871
3083.0861
3085.6449
3116.2735
3195.0521
3195.2959
3197.0454
3209.0457
3216.9410
3217.5066
3217.9385
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.7915
-42.2243
-12.4509
45.5736
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-364.4409
-706.8722
-352.4307
-110.5075
-25.2282
-129.6808
Report data
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