GENERAL INFO
Title:
G32_G89_OH72
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193335
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:
-1948.43376246
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6765
14.6337
-3.1660
15.4170
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.3862
-183.5990
-283.5368
-55.0212
5.2098
16.7134
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.43376246
Eh
Zero-point correction
0.518073
Eh
Thermal correction to Energy
0.546826
Eh
Thermal correction to Enthalpy
0.547770
Eh
Thermal correction to Gibbs Free Energy
0.463196
Eh
Sum of electronic and zero-point Energies
-1947.915690
Eh
Sum of electronic and thermal Energies
-1947.886936
Eh
Sum of electronic and thermal Enthalpies
-1947.885992
Eh
Sum of electronic and thermal Free Energies
-1947.970567
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.6652
47.4344
63.0789
67.6783
86.2170
110.5953
131.8194
139.9365
155.0334
174.0907
195.8600
214.3474
218.5308
237.4539
243.5213
244.1275
254.7626
259.9139
280.3305
285.3052
290.1113
303.3366
317.5219
331.2797
339.8822
358.5014
368.5717
379.2231
381.1346
395.3166
398.4426
406.7442
425.5723
458.7446
470.3422
475.9696
488.4451
496.5808
504.8897
511.4759
520.8561
538.3615
544.1059
550.8107
554.0192
557.2196
567.3770
574.7453
583.0090
587.6018
594.8993
602.7224
608.1014
614.9376
622.6005
627.6250
632.0426
637.0481
643.3216
653.1467
662.0052
667.3332
682.9610
689.0349
694.9411
702.0822
709.1220
714.3227
719.7792
733.8569
748.0129
749.0789
753.9834
757.3516
763.2264
777.3436
781.2869
797.7057
803.6543
808.6609
810.1938
820.4536
824.6533
834.4532
835.9936
844.4920
856.8382
860.1294
869.7617
881.8371
885.1542
898.0877
903.6551
918.6585
923.7967
935.9885
948.8911
973.3908
975.6399
994.3737
994.4945
1005.9334
1006.4744
1016.9252
1020.2843
1036.4619
1044.5785
1057.5050
1088.3920
1108.5048
1111.8739
1129.6998
1136.4706
1143.2213
1171.0890
1175.8110
1186.7316
1193.0179
1211.5526
1216.5880
1228.4290
1229.9334
1243.2210
1250.0737
1252.9674
1265.9471
1271.4027
1274.2244
1281.7784
1308.8648
1318.4975
1326.5197
1333.1247
1338.8360
1346.4688
1360.8562
1365.8405
1378.7873
1382.5847
1405.2257
1409.3875
1410.5253
1422.9430
1430.7598
1437.7772
1439.0184
1443.0168
1451.3602
1457.9858
1466.9277
1469.6106
1479.0173
1487.9688
1495.1773
1497.9578
1514.6589
1527.3835
1528.9847
1539.4623
1554.1638
1557.1079
1564.0846
1573.9277
1585.5573
1607.9552
1615.3557
1630.0204
1633.8795
1650.6359
1657.2150
1662.2048
1667.7511
1678.3355
1683.3641
1707.5232
1714.3906
1720.2790
1726.6921
1739.1957
3218.2791
3225.5225
3230.2801
3230.4149
3236.4212
3237.9761
3240.1268
3246.1455
3251.7513
3261.7622
3266.3612
3269.7878
3271.1712
3277.0908
3288.3822
3289.1917
3297.5285
3298.7188
3841.4936
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6765
14.6336
-3.1660
15.4170
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.3861
-183.5990
-283.5368
-55.0211
5.2097
16.7134
Report data
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