GENERAL INFO
Title:
/Extra_Calculations/M06_2X_Tests/IC_M062X IC_M062X
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8212
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 30 H 36 Al 1 N 1 O 5
Calculation type:
Single point Structure
Method(s):
RM062X
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1838.18388589
Eh
Zero-point correction
0.608362
Eh
Thermal correction to Energy
0.644831
Eh
Thermal correction to Enthalpy
0.645775
Eh
Thermal correction to Gibbs Free Energy
0.538763
Eh
Sum of electronic and zero-point Energies
-1837.575524
Eh
Sum of electronic and thermal Energies
-1837.539055
Eh
Sum of electronic and thermal Enthalpies
-1837.538111
Eh
Sum of electronic and thermal Free Energies
-1837.645123
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-51.6299
10.1222
23.3862
28.0361
31.7979
41.2898
43.4241
50.7782
56.1543
66.3230
79.9478
84.0366
105.0407
108.8942
112.6460
126.3174
129.0880
146.5763
152.5315
173.5476
175.7885
179.4222
187.1721
196.2351
200.6350
201.3940
209.8279
219.2248
222.1553
226.1840
233.1424
260.5942
266.7836
271.9447
277.7992
282.0398
295.6003
309.5649
335.9349
352.0868
359.0890
360.4783
367.3987
375.5859
380.8703
407.5159
426.8859
427.5804
446.4225
464.5598
473.8818
485.7422
513.3986
521.4466
521.7706
526.0071
538.1024
541.6304
554.7432
587.6518
587.7936
589.7038
591.4770
592.7787
630.1510
634.9918
669.8403
671.2229
678.0829
711.5331
714.2779
770.3173
783.8705
784.7242
801.3999
862.0998
875.6709
878.7006
879.8472
885.6767
894.3136
896.8539
906.0136
923.6521
927.6062
933.8119
962.2444
963.8742
973.7798
974.9530
981.4897
982.4454
984.6835
989.0359
1008.9866
1011.2406
1032.8986
1035.2775
1035.4473
1044.3991
1052.3835
1059.6639
1060.9835
1062.2252
1064.4437
1065.5587
1067.2723
1069.3670
1070.1993
1074.3860
1117.8165
1129.0045
1130.6189
1132.3238
1174.4723
1176.3341
1198.2834
1200.5189
1203.0373
1255.2761
1258.6269
1262.3496
1278.1343
1291.1638
1294.4733
1308.7978
1310.2978
1311.9511
1312.2593
1318.9607
1330.5067
1332.7255
1338.3970
1345.7486
1365.7221
1368.0679
1372.7226
1401.1353
1404.4487
1406.5571
1407.0998
1410.1482
1411.4770
1419.6604
1420.8711
1422.7665
1446.7549
1452.2412
1453.7124
1455.2222
1461.5468
1462.8415
1464.8944
1469.0436
1469.6370
1472.4784
1472.7458
1474.9937
1475.0719
1475.9081
1477.0592
1480.1045
1483.5483
1487.9590
1508.7101
1509.6717
1510.9125
1534.6746
1538.2719
1548.4964
1552.7809
1655.7962
1658.2876
1659.4480
1691.8457
1692.7249
1694.8741
3031.7302
3034.1721
3034.7780
3037.6964
3041.4992
3045.4751
3047.0067
3047.7393
3054.6264
3091.9861
3094.7887
3097.8835
3098.8137
3100.9724
3101.1476
3101.6241
3102.2570
3102.7645
3113.8790
3115.4063
3116.1338
3119.7360
3119.8254
3121.1611
3124.9065
3125.4344
3132.7340
3153.7787
3161.8746
3164.8477
3167.8420
3169.2200
3169.7623
3171.0529
3222.0992
3830.4255
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1137
-3.3671
-0.1781
3.3737
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-221.0275
-284.0938
-202.6326
-22.4145
9.6801
-29.1630
Report data
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