GENERAL INFO
Title:
G32_G89_OOH24
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193326
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 19 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:
-2023.55994806
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-19.8599
8.0793
-3.0077
21.6504
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.9593
-144.7797
-288.7585
-25.8894
-18.2168
7.5527
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.55994806
Eh
Zero-point correction
0.521196
Eh
Thermal correction to Energy
0.551146
Eh
Thermal correction to Enthalpy
0.552090
Eh
Thermal correction to Gibbs Free Energy
0.464887
Eh
Sum of electronic and zero-point Energies
-2023.038752
Eh
Sum of electronic and thermal Energies
-2023.008802
Eh
Sum of electronic and thermal Enthalpies
-2023.007858
Eh
Sum of electronic and thermal Free Energies
-2023.095061
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.7709
46.6437
56.2494
67.1981
82.7024
98.7141
104.7064
132.2319
145.5897
161.5797
171.8326
195.4440
206.4201
225.0440
233.2071
244.5852
251.4729
254.7512
262.6846
275.4404
281.8262
295.5406
303.6879
318.5225
330.4136
341.5131
349.1880
355.0452
366.2191
371.1428
388.1414
392.6258
410.7306
422.8772
427.0193
450.0623
468.2962
474.8734
479.5343
493.8466
505.6052
512.1605
514.2821
533.9846
534.8792
551.4461
554.9212
564.2921
565.4307
568.9140
579.9265
583.0840
595.3765
596.2651
613.2920
617.1394
618.3942
629.9489
631.1128
637.3636
645.1366
651.4081
658.7970
665.8981
672.8483
674.0334
693.6697
699.0854
703.3588
707.4314
713.6393
732.2830
740.3684
751.0162
756.0077
760.8197
763.1820
774.5202
777.7150
786.1288
797.3374
806.2844
813.2346
816.3206
821.8770
823.8909
844.4205
850.3554
859.9689
861.4994
875.4478
879.5235
893.1842
898.9269
916.5362
920.1003
933.4396
938.0538
938.4075
951.8838
970.9974
975.6950
976.8800
992.8349
1001.7577
1006.9465
1017.9587
1021.3245
1039.0411
1046.8974
1069.2217
1093.8750
1113.3538
1127.8262
1139.0903
1142.1010
1163.3891
1174.9625
1179.6538
1186.7924
1200.3855
1208.2053
1211.7407
1228.3443
1237.5482
1242.2558
1246.3734
1253.1911
1267.2621
1273.4921
1295.2721
1301.5434
1309.6836
1324.3178
1333.9801
1339.8410
1349.3885
1350.3564
1356.0983
1364.2397
1378.5723
1381.8109
1395.0340
1403.3527
1409.6602
1416.0466
1431.8200
1435.0599
1438.5598
1443.0778
1455.1006
1458.5331
1467.3394
1471.2144
1479.3774
1487.3042
1493.5407
1497.9284
1512.6616
1526.9350
1535.1794
1541.1687
1552.1497
1557.2394
1572.6290
1577.2394
1587.3970
1592.5669
1610.3006
1619.9900
1634.8524
1646.5527
1656.3516
1658.1016
1675.0292
1677.8684
1682.4114
1701.2824
1710.1897
1719.0997
1722.8046
1728.0940
3230.2852
3231.9499
3236.8912
3237.8600
3239.4587
3240.1940
3242.8286
3246.2749
3247.9169
3251.8774
3261.6274
3268.3308
3275.1581
3275.4441
3278.6353
3291.6779
3296.1972
3308.3256
3800.0496
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-19.8600
8.0793
-3.0077
21.6504
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.9592
-144.7797
-288.7585
-25.8895
-18.2168
7.5527
Report data
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