GENERAL INFO
Title:
G32_G89_OH25
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193342
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:
-1948.44920775
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0979
15.0373
-1.7022
15.1337
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.9534
-167.0309
-281.4642
-68.7729
13.6312
2.4058
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.44920775
Eh
Zero-point correction
0.518212
Eh
Thermal correction to Energy
0.546826
Eh
Thermal correction to Enthalpy
0.547771
Eh
Thermal correction to Gibbs Free Energy
0.463189
Eh
Sum of electronic and zero-point Energies
-1947.930996
Eh
Sum of electronic and thermal Energies
-1947.902381
Eh
Sum of electronic and thermal Enthalpies
-1947.901437
Eh
Sum of electronic and thermal Free Energies
-1947.986019
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.0637
46.0989
54.0631
66.0207
90.8869
106.0356
129.2908
150.1472
158.9666
177.5705
197.3705
209.1278
234.0451
237.2923
242.1217
251.8794
254.7574
268.6620
274.9816
289.7635
300.6751
307.5587
329.1113
336.4047
345.5354
349.9757
359.1553
372.0281
384.9321
394.6600
401.9196
405.0126
437.5789
453.0227
468.5890
478.2480
480.1263
493.2424
508.5127
514.9908
520.5249
537.1057
552.5307
553.3493
560.8034
562.4208
568.2697
573.8299
582.6697
594.7889
597.0562
604.0469
616.5179
621.9559
623.8108
629.6699
634.7752
641.5524
645.3527
651.9232
664.4323
675.0543
687.4111
697.0680
703.5106
712.0402
717.0130
724.5410
741.5129
746.4665
748.8168
756.0441
758.8284
760.2504
763.7540
782.3202
798.1449
799.9047
803.2596
811.3785
812.4477
819.1093
823.3924
825.3557
835.5223
845.7980
857.3155
860.0844
868.6452
885.7476
890.4775
897.3785
926.6860
932.4332
936.2159
947.2779
967.8105
972.0756
980.8012
988.7863
989.5767
995.5771
1010.0096
1013.9296
1020.6281
1023.2575
1041.9548
1070.1922
1090.9085
1106.7194
1112.5423
1125.3614
1138.9632
1149.6447
1168.0297
1181.7717
1187.2606
1192.8552
1202.7555
1207.1834
1214.0679
1229.8157
1242.2519
1246.1792
1255.1500
1257.3616
1265.0096
1269.7687
1284.1750
1310.2662
1316.5101
1321.2665
1325.8674
1332.9887
1344.4603
1351.6496
1366.0310
1373.1196
1383.4721
1387.4534
1399.5410
1405.7492
1410.6199
1432.2682
1438.7276
1441.3973
1446.0763
1450.1224
1457.3359
1464.1732
1469.2377
1473.8580
1488.3860
1490.9071
1496.9511
1507.6542
1517.8344
1523.7183
1536.9511
1541.1599
1546.0903
1568.1335
1579.0876
1581.3056
1598.5508
1624.6074
1628.9933
1632.8895
1638.7695
1657.7906
1667.1459
1673.0345
1682.8650
1684.2171
1706.5002
1710.5645
1721.0649
1724.8545
1736.2279
3205.4695
3212.1786
3223.3048
3229.8893
3231.5649
3239.7393
3241.8577
3247.4710
3256.8630
3258.4746
3261.3476
3270.8491
3279.5584
3281.6068
3284.5351
3286.3547
3293.2105
3297.8776
3820.7214
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0978
15.0373
-1.7022
15.1337
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.9536
-167.0308
-281.4642
-68.7727
13.6312
2.4058
Report data
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