GENERAL INFO
Title:
P12_P109_OH81
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193381
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 17 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:
-1947.28751136
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.6069
6.0011
-0.4672
13.0749
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-199.5048
-172.7138
-272.9416
28.6284
2.5071
8.0855
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1947.28751136
Eh
Zero-point correction
0.495643
Eh
Thermal correction to Energy
0.523977
Eh
Thermal correction to Enthalpy
0.524921
Eh
Thermal correction to Gibbs Free Energy
0.440579
Eh
Sum of electronic and zero-point Energies
-1946.791869
Eh
Sum of electronic and thermal Energies
-1946.763535
Eh
Sum of electronic and thermal Enthalpies
-1946.762590
Eh
Sum of electronic and thermal Free Energies
-1946.846933
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.7743
46.2116
56.3004
66.9821
76.9667
106.2628
120.9804
134.5310
157.2698
175.0170
190.7332
196.4374
224.2546
238.3273
250.0869
254.1664
256.8934
265.1918
281.2743
285.9038
297.1809
314.8588
334.8350
341.3295
348.4405
353.2536
363.1118
376.5299
381.3278
393.3300
398.2536
412.6150
430.4832
453.8299
463.9753
467.1228
480.6889
493.7458
512.9682
517.4056
530.8899
543.8579
552.5544
553.7494
559.6368
563.9570
569.6807
573.6099
579.4774
587.2256
590.6216
614.0094
616.5530
619.9550
627.3778
629.1741
634.1686
637.3429
645.6221
652.1262
657.1880
674.0121
689.7849
691.8746
700.2116
702.9268
718.9194
731.4917
742.4437
747.9014
753.0209
760.6497
775.8000
783.1169
785.7238
797.7907
799.7959
809.2676
823.5946
830.3804
835.9978
837.3023
858.6440
875.3120
885.3304
893.9838
907.5085
913.6529
928.0685
937.2346
945.9746
946.3622
950.5356
967.5638
977.4323
979.3260
980.1830
999.9236
1007.1766
1018.8714
1021.2646
1025.9512
1040.1636
1051.0702
1062.1619
1084.4399
1109.1709
1143.7603
1145.5912
1165.1404
1175.9615
1184.7538
1193.1916
1201.4966
1209.3370
1215.6303
1224.1028
1234.3282
1238.6412
1252.6749
1261.8205
1263.9672
1267.6451
1277.4445
1290.3810
1305.7186
1331.0573
1339.5903
1343.6216
1354.9806
1359.8653
1374.8566
1376.7782
1382.7090
1390.2352
1396.9322
1405.3744
1409.6456
1420.7613
1425.0837
1426.8095
1444.5017
1447.5257
1449.0599
1458.1500
1463.2943
1466.5714
1472.3996
1481.5253
1485.7010
1487.6908
1501.1367
1514.3454
1516.6598
1534.8675
1542.1024
1553.7180
1561.5623
1577.4084
1580.2305
1601.4869
1603.4025
1625.0729
1630.3692
1646.6237
1649.5484
1661.0998
1666.5100
1677.4335
1682.7054
1691.8656
1696.6555
1707.5814
1717.3594
1723.2132
3114.9115
3223.8189
3224.9515
3232.4432
3234.5699
3234.7557
3236.9027
3237.6651
3239.8629
3240.1182
3243.8553
3243.9096
3248.1060
3255.4608
3257.5633
3282.8081
3853.0163
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.6069
6.0011
-0.4672
13.0749
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-199.5048
-172.7138
-272.9416
28.6283
2.5071
8.0855
Report data
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