GENERAL INFO
Title:
/RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_RS-1reactant
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192915
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Van der Kamp, Marc: Serapian, Stefano
Formula:
C 27 H 38 N 2 O 6
Calculation type:
Geometry optimization Minimum
Method(s):
RPM6
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-0.440898811943
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.0314
-5.7861
-4.8550
10.3194
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
JOB
|
Energies
Energy
Value
Units
SCF Done:
-0.440898811938
Eh
Zero-point correction
0.567760
Eh
Thermal correction to Energy
0.605873
Eh
Thermal correction to Enthalpy
0.606817
Eh
Thermal correction to Gibbs Free Energy
0.489268
Eh
Sum of electronic and zero-point Energies
0.126861
Eh
Sum of electronic and thermal Energies
0.164974
Eh
Sum of electronic and thermal Enthalpies
0.165918
Eh
Sum of electronic and thermal Free Energies
0.048369
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.5111
13.5176
16.9456
22.0116
26.2778
29.0942
29.6374
31.6249
37.7967
40.5604
46.9797
54.6529
59.1219
64.3268
71.1536
84.0408
92.9981
102.2480
106.3002
119.3295
121.2178
131.0537
143.3004
151.5903
165.1293
179.7898
214.0888
217.7102
237.9968
254.2845
268.3604
269.5012
274.3285
285.3443
308.8722
313.5502
320.8489
328.3684
333.4662
349.1543
358.4573
361.3721
374.5117
383.1822
391.7608
420.4232
422.5815
434.3443
448.6642
454.6201
493.5255
496.9683
500.3179
501.1535
528.6879
530.4107
558.2534
564.4860
585.8296
589.3538
611.8184
632.8981
671.1387
683.0990
686.6427
691.2854
750.8429
756.4508
778.0607
808.9794
835.3743
840.7009
852.6601
867.2055
869.1099
878.0857
894.0443
895.4735
917.4658
917.9842
935.2823
944.6563
950.3166
953.0453
957.3297
963.7215
966.4584
976.6948
980.8157
988.9000
990.4494
1003.0686
1014.3163
1017.5458
1022.8410
1038.5748
1048.6447
1067.0726
1070.9890
1076.4419
1086.0413
1092.0502
1094.1679
1100.0521
1101.6835
1105.6491
1109.7391
1120.5997
1128.5544
1131.3331
1145.7197
1151.7316
1154.4143
1159.2376
1169.2787
1170.8953
1171.9429
1181.5124
1186.4975
1186.6147
1194.9288
1196.0162
1199.3417
1203.0913
1207.5436
1212.2060
1212.6463
1213.9234
1218.4311
1221.0952
1221.9697
1226.5281
1230.9080
1234.9292
1238.6612
1244.8515
1245.3350
1245.4708
1248.3209
1256.2514
1259.5163
1263.0279
1265.2665
1269.5102
1270.5449
1273.3939
1275.1675
1277.7465
1280.8497
1282.7173
1289.6205
1290.5645
1295.9835
1308.8750
1313.0546
1319.7946
1321.9553
1327.3213
1332.2304
1333.4323
1347.1583
1369.1081
1375.7673
1388.7425
1390.9948
1443.5291
1481.9803
1517.2103
1585.9704
1643.2248
1649.6430
1679.6454
1715.6628
1718.8229
1770.4040
2265.7838
2415.5759
2521.3502
2612.2687
2644.5852
2649.3450
2652.0433
2653.8126
2656.4505
2662.0652
2662.7738
2664.0516
2670.5541
2672.9793
2673.9393
2677.7105
2679.3504
2682.0042
2685.1798
2710.2284
2715.7328
2716.9936
2723.4962
2725.5279
2728.9126
2738.3123
2740.1155
2740.8287
2742.0121
2742.5045
2742.7052
2744.6353
2746.2300
2748.3265
2757.5985
2785.7752
2791.7805
2796.2261
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.0314
-5.7861
-4.8550
10.3194
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
Report data
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