GENERAL INFO
Title:
G32_G89_OH61
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193336
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:
-1948.50313460
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.2269
-0.8265
-1.2983
10.3421
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.1870
-190.3214
-278.4014
-40.2533
-6.6793
10.0308
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.50313460
Eh
Zero-point correction
0.519574
Eh
Thermal correction to Energy
0.548215
Eh
Thermal correction to Enthalpy
0.549160
Eh
Thermal correction to Gibbs Free Energy
0.464016
Eh
Sum of electronic and zero-point Energies
-1947.983560
Eh
Sum of electronic and thermal Energies
-1947.954919
Eh
Sum of electronic and thermal Enthalpies
-1947.953975
Eh
Sum of electronic and thermal Free Energies
-1948.039119
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.5005
38.2710
56.6365
62.7152
86.3292
91.7248
109.1165
134.6820
156.1293
166.3938
207.5748
207.7561
218.2508
230.6722
236.2983
250.9934
256.9310
273.0876
279.6022
284.7471
298.1714
313.6796
319.7266
335.2973
342.9192
356.7318
361.8885
370.7713
383.0944
396.1548
401.4964
411.3706
431.9340
455.6053
467.9973
480.0441
489.0806
503.2205
507.2409
515.9944
521.0752
540.5388
554.8434
555.8348
561.5799
562.5591
574.3962
577.9474
582.0002
592.4978
598.3643
604.1094
618.4297
624.6281
625.5690
633.3820
636.9968
641.7804
646.2811
656.4497
662.0738
682.7167
694.7334
699.8376
701.3524
712.8788
715.8099
720.4373
735.4415
746.6462
757.3722
762.6668
766.4382
772.1867
772.6768
780.2946
799.8320
808.1472
812.6636
816.8150
817.4813
826.5821
831.8492
837.0540
847.5215
858.9317
860.9791
862.0361
868.9714
890.9879
899.2408
906.4708
924.0643
949.9220
967.4773
968.9231
979.6258
981.7904
988.0338
995.3150
996.1746
1009.9468
1018.2141
1023.9290
1040.4978
1043.2680
1068.4592
1094.3569
1111.5919
1134.1712
1142.6733
1149.3509
1167.1014
1175.7361
1183.9084
1189.8055
1201.3623
1204.9980
1217.9000
1231.6840
1236.4371
1241.6745
1244.8421
1248.5336
1251.6647
1260.9187
1270.3200
1273.0487
1292.2846
1298.0481
1319.0773
1324.6225
1334.9594
1341.7596
1350.9699
1359.9385
1372.1738
1385.4006
1389.5284
1397.9309
1407.2293
1410.6187
1412.6341
1415.8244
1427.3164
1430.1252
1442.3404
1453.1383
1456.0568
1469.1274
1471.9100
1476.3478
1480.9843
1485.3707
1490.4922
1507.2003
1514.1053
1525.4875
1531.2049
1542.3785
1546.4621
1568.4568
1574.8178
1584.9010
1592.3505
1608.4275
1623.3116
1627.9651
1638.2503
1648.3766
1664.2666
1673.0606
1685.8924
1689.5508
1693.8229
1704.1467
1706.5235
1714.7887
1745.1877
3138.4614
3225.0140
3225.4310
3231.3869
3232.2957
3233.6499
3240.3565
3241.5958
3252.1182
3259.8152
3263.2758
3273.4071
3283.9005
3286.5687
3293.0600
3293.3944
3294.0958
3297.0874
3851.7831
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.2269
-0.8265
-1.2983
10.3421
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.1870
-190.3214
-278.4014
-40.2533
-6.6793
10.0308
Report data
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