GENERAL INFO
Title:
P12_P109_OH13
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193395
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 17 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:
-1947.32786558
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.3762
6.5661
-0.2027
10.6449
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-244.9265
-131.8335
-273.0396
7.4808
-3.5367
-2.6979
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1947.32786558
Eh
Zero-point correction
0.497088
Eh
Thermal correction to Energy
0.525268
Eh
Thermal correction to Enthalpy
0.526212
Eh
Thermal correction to Gibbs Free Energy
0.442182
Eh
Sum of electronic and zero-point Energies
-1946.830778
Eh
Sum of electronic and thermal Energies
-1946.802598
Eh
Sum of electronic and thermal Enthalpies
-1946.801654
Eh
Sum of electronic and thermal Free Energies
-1946.885683
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.0026
44.4101
61.6549
65.4816
68.1839
101.1223
120.5277
134.0297
168.9005
179.1953
191.1415
205.1920
216.0741
240.3873
254.4888
259.9065
265.2823
277.6633
283.4112
288.0680
301.2413
327.1909
338.2115
342.3719
352.8810
364.5298
368.5267
375.6314
383.9029
391.6573
410.4896
422.0455
435.3109
460.2658
462.3588
472.1642
478.0413
486.2878
512.4345
523.1108
525.3138
545.5003
551.8946
559.3699
561.2810
566.3307
570.4564
576.0415
580.9707
586.6478
588.3705
609.9260
619.7691
623.7517
626.8122
629.4566
633.2047
638.5689
643.3740
644.9909
663.4329
677.3515
687.8899
693.3246
698.3739
704.5603
711.3245
734.3206
740.8178
745.0197
752.7080
761.7179
771.8509
778.4226
786.4216
789.4468
808.7262
814.0844
820.6717
826.7661
831.7929
841.6339
862.4129
869.2756
873.4263
890.8699
907.3387
921.1772
929.3587
945.2008
946.0813
954.0504
956.2373
971.1563
984.8367
999.9876
1002.5627
1008.4653
1010.4582
1019.2411
1020.3466
1022.4699
1044.9988
1049.5992
1081.3296
1084.7900
1108.0959
1119.5943
1153.8675
1169.7400
1179.8091
1187.7155
1195.1076
1201.0200
1201.6733
1205.2771
1217.4689
1233.3479
1247.7198
1249.1353
1256.7044
1263.9243
1276.2647
1282.1766
1295.7968
1322.1762
1328.3757
1334.8358
1344.2357
1361.7973
1369.9455
1377.0843
1383.0307
1398.3609
1409.6241
1411.8330
1413.2957
1419.9578
1425.6926
1433.5595
1441.0345
1450.7491
1457.6596
1460.0887
1462.6008
1474.2601
1478.6040
1481.2693
1484.2756
1491.7663
1496.1050
1502.5396
1510.4363
1525.9310
1537.2406
1551.7411
1553.4405
1556.8810
1574.2092
1577.1579
1600.5255
1608.5834
1613.0728
1626.6229
1653.5784
1658.8361
1668.7415
1676.3549
1682.2238
1687.3771
1692.5183
1699.7424
1705.8934
1717.3219
1909.0074
3139.7369
3189.2091
3228.7368
3229.3919
3231.4107
3238.3269
3239.0976
3239.3215
3239.8264
3241.1155
3244.2130
3246.8311
3253.9922
3258.6784
3266.2545
3271.0964
3847.2993
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.3762
6.5661
-0.2027
10.6450
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-244.9265
-131.8335
-273.0396
7.4807
-3.5367
-2.6979
Report data
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