GENERAL INFO
Title:
G32_G89_OH92
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193333
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 19 N 2 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.44802623
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7649
17.6025
-1.0504
17.6504
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.5510
-181.9564
-278.9657
-84.4695
8.2864
7.1260
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.44802623
Eh
Zero-point correction
0.517811
Eh
Thermal correction to Energy
0.546755
Eh
Thermal correction to Enthalpy
0.547699
Eh
Thermal correction to Gibbs Free Energy
0.461923
Eh
Sum of electronic and zero-point Energies
-1947.930215
Eh
Sum of electronic and thermal Energies
-1947.901271
Eh
Sum of electronic and thermal Enthalpies
-1947.900327
Eh
Sum of electronic and thermal Free Energies
-1947.986103
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.2214
45.2079
55.1314
57.7953
72.9800
100.0043
111.3165
136.3755
159.4598
166.7504
180.8609
196.2120
222.3557
232.6920
244.5779
247.4366
254.7779
264.8299
282.4804
282.6421
298.0657
303.1679
327.7359
334.5197
343.2382
350.8784
364.4451
376.2718
381.6471
391.4712
401.9668
407.6675
431.0764
447.5297
460.3343
470.2101
484.9446
489.6246
502.5715
519.5337
528.7264
538.8149
542.5652
547.0572
557.4868
558.8561
565.0670
570.9551
584.0139
589.1894
592.9860
603.6405
608.7306
609.5452
619.7856
622.0111
628.4783
635.3521
639.5914
646.6761
664.6079
667.1406
682.0959
692.9953
696.6822
700.2786
707.6944
722.4778
723.9107
736.2439
744.2253
748.6599
752.1540
758.4516
769.2216
775.6941
779.0265
784.5733
804.0358
807.7458
808.1727
812.4233
818.1516
822.9857
836.3216
837.3617
854.1387
865.9767
875.7397
879.1749
897.3184
902.4436
910.7345
915.3880
923.6318
940.6378
946.2617
973.5565
974.2086
991.9450
996.6170
998.0474
1010.1805
1021.0498
1038.8010
1039.7855
1066.2153
1076.3072
1107.5718
1119.1867
1132.1681
1133.3300
1145.0818
1172.8709
1181.5645
1190.2512
1207.6541
1215.1563
1225.1845
1231.3960
1234.3687
1235.9899
1244.4398
1251.4470
1256.4062
1264.5581
1267.2834
1283.1895
1301.5920
1317.0073
1328.8675
1334.1496
1338.2826
1344.6741
1352.0097
1358.3887
1369.8899
1389.9754
1392.2868
1397.4317
1403.5180
1403.8823
1416.1285
1425.3029
1431.1664
1435.4116
1441.5769
1448.3521
1451.1006
1464.3427
1467.6187
1481.1586
1486.4652
1490.2709
1498.7784
1512.4055
1526.2388
1527.2131
1538.2354
1553.3847
1556.4765
1560.9919
1575.5969
1581.4380
1596.4737
1611.8734
1622.1969
1634.5833
1649.9049
1656.8741
1661.7247
1667.2939
1674.9659
1681.9015
1691.8063
1708.8885
1713.5900
1721.5789
1729.0373
3093.9415
3211.5859
3219.7378
3230.7101
3231.6884
3237.2093
3242.6764
3247.1507
3258.0002
3258.1064
3265.0849
3268.5886
3268.8610
3269.8802
3276.5384
3281.5217
3289.9023
3300.4062
3852.6726
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7649
17.6025
-1.0504
17.6504
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.5510
-181.9564
-278.9657
-84.4695
8.2864
7.1260
Report data
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