GENERAL INFO
Title:
/NMR_IR/IR/BP86/Carbonate_Water/HCarb_Water/Frozen Frozen
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8511
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 31 H 38 Al 1 N 1 O 8
Calculation type:
Geometry optimization Minimum
Method(s):
RBP86
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(calculation did not converge)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Frozen section
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2103.91836151
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8355
-3.2826
-2.5300
5.6469
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-261.5939
-314.4642
-226.5609
-64.1964
-15.0528
-57.4073
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2103.91836151
Eh
Zero-point correction
0.623218
Eh
Thermal correction to Energy
0.666903
Eh
Thermal correction to Enthalpy
0.667847
Eh
Thermal correction to Gibbs Free Energy
0.546769
Eh
Sum of electronic and zero-point Energies
-2103.295143
Eh
Sum of electronic and thermal Energies
-2103.251458
Eh
Sum of electronic and thermal Enthalpies
-2103.250514
Eh
Sum of electronic and thermal Free Energies
-2103.371592
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9301
29.0463
29.4601
33.2643
36.5894
47.5709
53.9706
58.0541
61.3813
64.3879
69.3925
74.2032
76.6883
90.7666
92.2130
100.8730
108.8885
114.1387
119.1391
120.5177
132.7888
137.1367
147.2630
152.9208
164.0698
172.0780
172.6311
177.0840
183.1823
193.7474
202.1592
208.1810
211.3488
216.7406
220.5592
228.1111
255.0984
257.1117
260.2895
267.8949
274.1506
279.8010
289.4612
302.1161
305.4365
331.2261
332.1898
348.7948
356.9365
361.9595
372.3184
406.1574
408.9744
423.0239
442.4760
444.4293
449.7107
471.2114
484.6722
494.5779
497.9027
500.1477
504.6146
511.5842
513.4137
524.6080
528.6298
537.7339
562.4590
564.1623
565.2086
567.0551
568.7632
584.0609
600.5438
609.2662
640.2427
645.4118
656.6782
674.4934
681.7218
684.0105
728.6962
735.4014
741.5107
742.9104
757.4057
799.0665
816.8462
822.8397
829.2269
837.6651
839.6063
848.0096
849.8955
851.7834
864.7918
868.1900
872.7497
907.0422
913.8879
915.7930
932.4689
937.9917
941.7611
943.3723
948.3886
965.0560
967.4236
996.2960
998.3356
1000.2004
1000.7575
1002.7731
1014.0078
1016.1229
1018.9082
1019.8764
1021.6274
1022.5543
1024.1458
1026.2975
1026.8596
1029.1525
1039.8423
1045.6245
1084.6005
1113.7029
1137.8220
1138.6662
1140.5277
1141.8255
1144.8076
1194.9506
1198.7121
1216.0867
1219.4879
1230.9550
1232.6929
1241.0318
1249.0126
1255.0373
1256.9877
1279.6126
1287.5470
1289.7731
1291.0329
1321.2468
1321.6963
1324.1425
1329.9177
1333.0448
1334.8177
1342.8682
1348.4170
1349.5226
1353.3260
1356.9952
1357.8984
1361.2033
1373.9344
1385.2290
1389.5343
1390.5569
1391.7541
1408.4185
1408.8270
1410.9970
1415.8559
1416.1280
1418.7491
1419.0570
1419.5144
1421.9793
1424.4579
1425.9275
1427.9229
1430.8296
1440.9977
1442.3132
1444.5163
1454.3491
1456.1249
1463.5158
1466.7510
1557.2722
1558.8664
1561.9274
1590.0205
1591.4080
1592.9021
1650.2782
1775.7478
2943.0928
2946.7097
2947.3391
2947.4988
2947.6568
2947.9522
2950.0161
2953.2442
2956.3183
2990.1577
2991.1042
2995.3168
2998.0792
2998.7801
3001.3403
3001.9504
3002.3883
3011.6745
3029.6057
3030.1018
3030.5309
3031.9245
3031.9508
3032.5512
3038.2371
3040.7489
3052.5012
3065.3012
3066.5203
3070.6767
3071.1034
3073.0075
3076.1984
3099.7872
3120.6360
3526.6037
3591.4870
3595.0183
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8355
-3.2826
-2.5300
5.6469
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-261.5937
-314.4646
-226.5607
-64.1968
-15.0527
-57.4078
Report data
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