GENERAL INFO
Title:
G32_G89_OH16
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193345
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:
-1948.46733675
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
15.3004
-5.0086
-0.6309
16.1117
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.0413
-148.3723
-278.1532
-55.7797
9.3324
0.0325
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.46733675
Eh
Zero-point correction
0.518504
Eh
Thermal correction to Energy
0.547306
Eh
Thermal correction to Enthalpy
0.548251
Eh
Thermal correction to Gibbs Free Energy
0.463320
Eh
Sum of electronic and zero-point Energies
-1947.948833
Eh
Sum of electronic and thermal Energies
-1947.920030
Eh
Sum of electronic and thermal Enthalpies
-1947.919086
Eh
Sum of electronic and thermal Free Energies
-1948.004017
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.5643
43.5709
64.5162
67.2248
78.8333
105.1008
126.1168
131.5838
156.1092
169.4649
194.1650
202.5429
222.3637
234.1985
239.1150
252.8466
253.7453
265.2907
281.1204
288.4477
296.2599
310.3088
330.7533
334.0603
342.7025
348.5058
354.6621
370.7704
379.9824
388.9995
400.5473
410.9108
422.3628
449.2166
459.3023
478.7228
487.1253
493.6410
515.8322
521.8031
532.8105
537.2945
549.0551
554.4196
556.6943
563.0912
565.5097
570.2731
576.3194
579.9096
585.0340
598.4562
605.8759
612.6897
620.0985
624.7929
630.2811
631.7326
639.3957
642.7603
662.5157
670.4772
684.3905
690.5784
699.4247
702.5646
712.2754
713.9730
715.0225
727.3005
736.1660
747.9220
757.8208
759.0308
769.4150
774.0157
779.5815
797.3584
805.1783
810.0068
813.8934
815.0538
825.4450
830.7780
839.0933
849.1266
859.3590
863.0332
865.5786
888.1357
895.4521
907.1761
915.5365
924.6671
939.6932
948.3780
960.3812
967.0655
975.7831
985.4550
992.2607
1013.7867
1015.0655
1015.8284
1023.2957
1040.5252
1067.9238
1092.1264
1101.8620
1114.4283
1129.5854
1142.6380
1154.9789
1164.3178
1175.1545
1181.0144
1194.5116
1204.1158
1211.1983
1228.3176
1231.0611
1235.8436
1241.7141
1246.9302
1250.3643
1260.1826
1272.0288
1276.4581
1296.6809
1318.2907
1321.7158
1332.1832
1335.0375
1344.4407
1349.7647
1363.1536
1371.5725
1390.7166
1394.3408
1402.8832
1407.4056
1412.2216
1418.7796
1425.3594
1431.5461
1447.1942
1448.8956
1457.1785
1465.3207
1466.6715
1474.2596
1484.7558
1485.8061
1494.7600
1505.5337
1505.8882
1524.9788
1526.5807
1533.0537
1556.1692
1570.6039
1574.6420
1583.9792
1592.3611
1601.6028
1618.4321
1632.4868
1645.1247
1651.6816
1660.1605
1667.4240
1681.2869
1687.1089
1696.5473
1703.9453
1710.9599
1719.4929
1724.5708
1753.4264
3078.3099
3219.3707
3220.6773
3221.8657
3223.0799
3229.6828
3236.0028
3238.7649
3240.1659
3254.9005
3257.1738
3277.2668
3281.9384
3282.7281
3285.0569
3287.9756
3295.7082
3296.2184
3859.4207
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
15.3004
-5.0086
-0.6309
16.1117
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.0413
-148.3723
-278.1532
-55.7797
9.3324
0.0325
Report data
This HTML file