GENERAL INFO
Title:
/Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC/Zoom Zoom
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8087
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 31 H 36 Al 1 N 1 O 7
Calculation type:
Single point Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Frozen section
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:
-2026.89080534
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7553
4.0981
5.4988
7.3907
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-243.6349
-144.2578
-184.2353
-25.2618
17.4664
53.5417
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2026.89080534
Eh
Zero-point correction
0.626592
Eh
Thermal correction to Energy
0.665620
Eh
Thermal correction to Enthalpy
0.666564
Eh
Thermal correction to Gibbs Free Energy
0.555160
Eh
Sum of electronic and zero-point Energies
-2026.264214
Eh
Sum of electronic and thermal Energies
-2026.225185
Eh
Sum of electronic and thermal Enthalpies
-2026.224241
Eh
Sum of electronic and thermal Free Energies
-2026.335646
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.6112
26.0586
30.4868
37.5487
38.6727
41.4355
51.2380
61.9539
67.5349
80.4206
82.5068
90.4884
104.5418
113.6939
120.1646
132.5229
134.5404
139.7893
144.6884
148.5798
149.4638
166.9836
168.1132
174.8853
179.1250
184.1912
188.5543
200.4405
210.1834
217.9724
220.8313
230.9089
247.5073
260.5383
274.2899
275.6783
281.7263
294.1127
302.7752
308.0781
318.2028
332.9174
343.1689
351.8481
371.4169
376.0482
384.1611
390.5757
398.4400
439.6172
447.0316
462.3292
462.6235
473.3517
499.0399
512.2380
523.6868
528.1511
539.8363
542.5365
566.3852
576.4553
588.3052
591.3987
595.2799
598.1016
602.0886
603.8676
653.3221
661.2135
684.3195
692.5444
712.6056
720.9160
728.5064
770.0700
781.6812
792.6066
794.5677
802.7562
807.6622
837.6324
854.1093
877.9354
892.5639
898.6060
904.7902
907.3840
911.0149
926.4035
929.6899
937.0512
944.2086
948.5719
963.8500
972.6100
977.5071
979.9209
984.9253
991.0899
996.9744
998.5910
1006.7839
1035.2195
1036.5827
1038.6348
1041.6720
1054.5098
1058.3415
1061.0412
1063.8841
1064.6387
1071.1682
1077.2787
1079.2826
1080.6987
1100.1075
1104.6655
1126.4912
1163.6744
1166.8435
1186.6343
1192.2507
1193.3331
1198.5193
1212.3673
1258.1469
1264.6012
1267.3597
1279.1292
1292.4905
1298.4023
1301.9074
1304.1009
1306.8241
1315.7967
1325.5723
1326.8188
1334.1908
1353.6624
1357.0817
1359.1561
1364.7482
1369.2812
1399.8206
1403.8615
1408.2437
1410.7431
1412.6178
1417.6476
1420.8361
1422.6328
1423.1982
1429.1622
1431.3217
1450.8980
1451.1498
1452.5099
1464.2206
1465.0642
1473.6468
1473.7566
1474.2126
1475.7670
1476.5897
1476.8283
1477.8816
1481.5488
1486.9667
1495.7692
1497.8878
1502.8052
1504.3800
1505.5103
1508.2066
1530.9026
1538.0966
1539.9969
1541.0861
1652.5113
1653.8171
1662.1978
1684.4329
1686.0099
1686.8934
1779.8445
3043.1266
3043.2251
3043.5777
3047.6559
3050.8991
3051.1282
3072.2043
3089.3510
3100.1645
3105.6767
3107.2831
3107.8645
3109.8882
3112.5885
3113.2915
3113.8360
3124.3153
3125.7315
3129.3483
3130.5265
3131.5980
3136.4283
3138.4757
3140.8100
3145.2446
3168.5767
3173.1300
3174.0969
3178.0455
3178.1785
3180.3139
3180.6652
3207.9143
3213.6379
3229.6773
3556.9842
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7553
4.0981
5.4988
7.3907
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-243.6349
-144.2578
-184.2352
-25.2618
17.4665
53.5418
Report data
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