GENERAL INFO
Title:
/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/IC IC
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8301
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 30 H 36 Al 1 N 1 O 5
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D3 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
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:
-1837.70094999
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2617
-3.6533
0.4455
3.6896
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.1473
-294.3631
-202.7072
-18.7609
10.0029
-25.5021
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1837.70094999
Eh
Zero-point correction
0.589493
Eh
Thermal correction to Energy
0.627541
Eh
Thermal correction to Enthalpy
0.628485
Eh
Thermal correction to Gibbs Free Energy
0.519825
Eh
Sum of electronic and zero-point Energies
-1837.111457
Eh
Sum of electronic and thermal Energies
-1837.073409
Eh
Sum of electronic and thermal Enthalpies
-1837.072465
Eh
Sum of electronic and thermal Free Energies
-1837.181125
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.2544
28.9720
31.0130
41.0549
48.7536
51.0732
52.9771
58.9658
63.5710
72.7634
80.0790
90.3231
94.6261
111.5812
112.5558
130.7230
142.8402
152.6440
159.1721
161.4716
170.3960
174.7711
185.2403
194.1320
194.7728
202.0398
205.4718
207.9491
212.3938
216.8200
226.5778
265.6481
267.8810
276.0383
276.9577
284.9081
294.3477
304.9947
309.6095
340.6266
341.5596
349.3855
361.3169
363.2538
366.1440
383.6910
413.7517
415.8278
424.0570
450.3356
455.9481
459.6761
498.7810
511.5485
512.3651
513.0704
520.7435
521.1305
537.2145
562.6977
568.1509
570.8577
571.7854
573.5088
608.3470
611.8726
644.7431
647.4705
651.9610
685.8651
687.4347
736.8715
742.6979
751.9603
753.7067
820.9773
825.1020
833.2687
840.2252
843.4010
846.3546
849.0796
855.3138
870.8086
871.4869
876.5768
907.9381
922.1770
923.4365
930.6191
940.5314
953.7869
955.1638
957.5541
970.4555
972.0814
997.1912
1010.1840
1013.6838
1014.8250
1015.9496
1024.5057
1026.1685
1027.9823
1032.3542
1033.5135
1035.6054
1036.6293
1036.6988
1040.0865
1042.6157
1045.5767
1048.7628
1087.9893
1134.6777
1142.8304
1153.9187
1155.2515
1156.7530
1222.2279
1223.0594
1226.3700
1240.7044
1250.1323
1252.1329
1264.0903
1264.2163
1266.3218
1268.9437
1276.3664
1296.8344
1297.7686
1304.5486
1322.1935
1323.1889
1323.9273
1363.1510
1365.4754
1368.5492
1370.2602
1371.8169
1376.0917
1377.0499
1378.0393
1378.7344
1380.0211
1386.2248
1400.7393
1404.4178
1404.8939
1406.2320
1428.1526
1429.9385
1430.8109
1435.1667
1436.7209
1437.8819
1438.3642
1438.5988
1444.7876
1450.3139
1451.7763
1454.6034
1457.8171
1459.7634
1460.3504
1461.8417
1472.0313
1473.1503
1480.5834
1489.5951
1562.0193
1564.0465
1564.3369
1599.5884
1600.4295
1602.0023
2951.9774
2952.3421
2952.9716
2954.0144
2955.2035
2956.8381
2963.0517
2965.0279
2966.6689
3004.1509
3004.4904
3005.6285
3006.1295
3011.0172
3012.9408
3013.0073
3015.8087
3017.4947
3018.2170
3026.9962
3039.2141
3039.3690
3040.5792
3043.2454
3044.0654
3044.8820
3052.2209
3079.6170
3080.7319
3081.2474
3087.3293
3087.5046
3088.5597
3100.1719
3125.8090
3719.7998
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2617
-3.6533
0.4455
3.6896
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.1471
-294.3629
-202.7072
-18.7610
10.0029
-25.5023
Report data
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