GENERAL INFO
Title:
/RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_RRS-2product
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192916
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:
-0.416802092358
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
18.9919
9.6019
-9.9939
23.5110
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
JOB
|
Energies
Energy
Value
Units
SCF Done:
-0.416802092365
Eh
Zero-point correction
0.567969
Eh
Thermal correction to Energy
0.604575
Eh
Thermal correction to Enthalpy
0.605519
Eh
Thermal correction to Gibbs Free Energy
0.491483
Eh
Sum of electronic and zero-point Energies
0.151167
Eh
Sum of electronic and thermal Energies
0.187773
Eh
Sum of electronic and thermal Enthalpies
0.188717
Eh
Sum of electronic and thermal Free Energies
0.074681
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.5471
9.7045
16.2260
20.2859
21.7062
24.2466
28.1262
33.2256
41.4895
48.7899
51.1419
70.6308
78.1460
91.0844
97.4655
104.6358
110.5915
113.3429
115.2214
129.4562
140.9943
155.4858
168.2707
182.8155
203.5042
223.7479
225.9403
246.7688
249.1022
266.5209
274.0037
306.5664
314.1331
319.1486
323.5063
332.6663
343.3828
359.4133
365.3115
367.1832
377.7130
382.5421
394.4824
416.5507
421.5955
425.4447
442.9676
466.7585
484.7137
496.0420
501.3137
508.2552
517.5068
557.9429
558.8588
559.7551
570.7881
613.5530
614.6582
635.5767
651.5040
661.7404
691.1423
693.0708
702.2839
706.0316
763.4858
774.6648
808.5218
828.7157
839.1802
843.4227
846.9725
862.6361
880.7587
890.8109
897.3631
915.4002
925.2776
942.5107
944.5127
945.8483
955.2117
957.3698
957.6277
965.6645
967.0163
970.6594
976.9636
978.9850
988.3305
1008.8325
1020.9701
1021.5386
1031.0378
1033.4146
1044.6225
1048.4412
1067.1094
1078.3826
1083.2120
1089.3840
1091.2502
1098.1200
1107.6448
1107.9862
1117.8151
1120.0148
1125.2933
1126.6820
1141.4405
1145.8153
1152.4044
1165.3305
1170.0916
1172.2308
1172.4655
1178.5971
1183.3289
1185.0757
1188.8307
1192.9680
1196.9133
1200.7775
1206.2253
1209.1866
1215.2577
1216.0349
1217.2340
1220.4018
1222.8214
1224.1420
1231.9018
1233.5577
1235.7453
1245.9949
1247.6048
1253.4511
1256.7324
1258.8855
1260.9571
1266.0251
1276.4622
1277.3141
1278.8711
1280.4532
1281.4680
1283.1860
1284.9026
1288.0846
1289.9107
1291.6146
1291.6940
1293.2504
1297.4915
1308.6158
1318.1659
1326.0364
1329.9808
1333.6530
1338.0989
1338.9266
1352.6049
1382.1615
1418.7228
1449.8088
1477.5827
1488.1817
1496.1255
1587.2819
1591.9998
1606.0560
1617.2815
1645.6209
1700.1588
1718.5296
2290.1146
2520.8693
2612.7653
2634.8571
2645.8330
2649.2522
2650.0620
2655.8587
2662.9145
2664.4674
2669.5765
2670.6787
2671.6080
2672.8628
2674.2767
2680.0588
2680.7530
2684.8332
2689.4071
2693.6946
2697.0377
2713.8915
2719.3066
2720.7623
2730.0041
2740.8113
2742.3182
2743.1520
2744.6606
2746.5979
2747.1602
2748.0177
2748.4526
2768.1843
2770.3810
2775.9347
2787.3647
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
18.9919
9.6019
-9.9939
23.5110
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
Report data
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