GENERAL INFO
Title:
P12_P109_OOH16
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193378
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 17 N 2 O 2
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:
-2022.39197780
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3174
11.8145
-1.9346
12.7266
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-237.0638
-156.2178
-279.4608
7.5492
13.0206
8.2218
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2022.39197780
Eh
Zero-point correction
0.498717
Eh
Thermal correction to Energy
0.528342
Eh
Thermal correction to Enthalpy
0.529286
Eh
Thermal correction to Gibbs Free Energy
0.442064
Eh
Sum of electronic and zero-point Energies
-2021.893261
Eh
Sum of electronic and thermal Energies
-2021.863636
Eh
Sum of electronic and thermal Enthalpies
-2021.862692
Eh
Sum of electronic and thermal Free Energies
-2021.949914
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.7339
39.0470
58.3596
63.3508
72.1450
83.4501
100.3041
123.9907
140.8172
167.6740
170.3975
195.4156
202.0533
225.7069
235.4122
252.3024
255.2259
260.6722
261.1204
273.1419
276.7721
291.4306
295.5643
315.9187
333.7438
342.5853
346.8451
348.7889
363.8050
378.1608
385.5260
390.5683
399.4855
416.5073
427.2490
440.3743
456.4068
473.4908
482.4746
495.5662
513.7175
524.2733
547.3900
548.6821
551.0865
553.5323
559.2139
564.6678
570.7180
571.1727
578.3462
584.9602
592.4384
610.7862
613.1387
615.4768
622.1445
628.5873
633.5195
635.1216
638.1243
647.5540
666.3513
675.5364
685.1447
692.2545
694.1513
697.8232
716.7791
724.6872
729.3378
739.3850
753.9164
756.5131
773.4191
783.8969
785.5581
797.2507
799.9244
810.0597
816.4453
822.3639
836.2120
845.4830
858.3346
875.1522
880.1936
885.1768
909.4001
915.8331
921.0423
924.9507
929.7591
942.6559
947.3666
952.1340
965.5340
976.9541
978.8693
980.9274
1003.1179
1003.4907
1014.0759
1017.6438
1019.4365
1033.8777
1048.1172
1066.4906
1100.7555
1118.1778
1133.9811
1152.0205
1169.0132
1183.8780
1187.3828
1189.7671
1202.7046
1211.6191
1218.8023
1221.8214
1229.8931
1240.0173
1257.1039
1257.7241
1266.0820
1269.7999
1279.1176
1309.7418
1322.7920
1338.1147
1339.6285
1343.5633
1358.8110
1362.9173
1369.6175
1381.5004
1384.9254
1388.0606
1395.5115
1404.2242
1413.5066
1419.2007
1428.8993
1433.6575
1445.0782
1450.2926
1454.1017
1457.1360
1465.5947
1473.7081
1478.2044
1479.2747
1491.5124
1494.5568
1499.6894
1516.5651
1519.1111
1529.1064
1554.6618
1560.0304
1562.1347
1579.9109
1591.7213
1598.9212
1606.1081
1623.7022
1643.5835
1645.4019
1656.6751
1668.9811
1675.9872
1679.7419
1683.0379
1688.8676
1702.2902
1711.2818
1731.0536
1756.5856
3085.5192
3225.5996
3227.2963
3229.0537
3233.0789
3234.7784
3236.6563
3238.4465
3240.9693
3241.2545
3242.5292
3244.6686
3245.8138
3249.9407
3261.9706
3277.8909
3806.8671
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3173
11.8145
-1.9346
12.7266
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-237.0639
-156.2177
-279.4608
7.5491
13.0206
8.2218
Report data
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