GENERAL INFO
Title:
Na2-I1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197680
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mu, Manting
Formula:
C26H53F5N2O4Si4Na2
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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3414.59733711
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0027
-0.4509
-0.7551
2.1873
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-304.2966
-304.7196
-289.5932
12.2926
-0.0095
-0.2061
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3414.59733711
Eh
Zero-point correction
0.778128
Eh
Thermal correction to Energy
0.837843
Eh
Thermal correction to Enthalpy
0.838787
Eh
Thermal correction to Gibbs Free Energy
0.683151
Eh
Sum of electronic and zero-point Energies
-3413.819209
Eh
Sum of electronic and thermal Energies
-3413.759494
Eh
Sum of electronic and thermal Enthalpies
-3413.758550
Eh
Sum of electronic and thermal Free Energies
-3413.914186
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.8703
25.2836
27.1960
30.8476
34.8773
40.5280
42.8811
44.3395
44.7158
53.6750
58.4349
60.3309
64.0769
65.9638
67.3859
69.9259
72.5212
80.2528
81.3941
83.5096
90.2710
95.5438
97.8367
100.5601
103.9103
105.0023
107.1921
114.8043
124.3900
135.5591
146.4144
150.8545
156.9821
161.9005
166.0967
169.6203
173.3247
183.1271
184.1579
194.0461
197.2221
198.3807
203.1882
203.4312
211.3502
215.0944
219.8430
224.3780
227.8473
229.4596
233.8915
237.4765
242.5608
244.6489
247.0244
247.8364
251.6290
257.2483
260.5644
264.0066
265.9456
269.6460
272.9966
275.9525
276.7913
277.1535
282.3082
290.6692
294.4240
299.8710
301.2502
309.6176
310.1368
315.3861
335.8513
351.0192
353.6040
363.0604
372.8762
381.6804
420.8770
437.9566
438.2287
444.9312
454.9332
460.1968
479.2434
497.1397
500.2457
581.3823
588.0830
589.1444
602.6823
613.0093
614.0646
625.8993
627.2941
662.6810
667.4822
668.3942
669.9377
672.0216
675.1970
677.2088
677.8154
681.1421
682.7829
685.4468
692.7116
694.3233
699.1961
700.0974
705.5528
710.2737
729.0415
753.3890
762.1379
766.8182
767.7023
770.6873
776.4195
787.8591
799.4720
843.5171
846.9523
852.1334
856.7489
857.4562
860.3845
861.7986
865.1684
868.8250
870.4179
873.0822
875.6748
877.4086
881.5977
912.2615
913.7075
917.3296
919.0749
920.5097
932.3279
978.0762
982.7155
1047.2631
1053.5171
1075.6777
1075.8633
1079.4418
1096.3788
1101.9257
1118.3994
1121.5363
1158.2794
1160.8954
1163.9585
1166.4320
1178.0295
1193.6124
1196.9056
1252.7582
1257.3034
1266.2485
1291.8070
1291.9890
1292.5738
1293.5765
1296.2779
1296.8752
1300.3788
1301.8672
1303.4454
1305.2351
1306.6722
1309.4621
1311.9460
1315.8107
1321.6134
1335.4409
1336.9030
1338.5994
1346.8268
1353.5292
1367.6317
1375.5521
1409.4100
1411.7275
1416.5063
1424.3683
1443.0402
1445.2536
1454.5560
1465.6952
1469.1297
1470.4807
1472.2047
1472.4398
1473.1931
1474.4371
1475.3789
1477.9621
1480.1247
1481.7740
1483.7219
1484.4023
1486.5746
1488.2658
1488.3881
1490.6494
1493.1803
1494.6689
1496.1389
1497.4323
1499.6965
1500.3767
1501.3380
1503.6139
1505.3367
1510.9904
1512.0501
1512.7467
1514.4343
1517.3531
1518.7634
1574.9773
1593.5991
1713.0605
1717.5991
3033.0633
3035.8349
3042.3429
3045.0439
3047.0579
3048.4628
3049.8341
3051.9584
3052.7722
3053.3283
3053.7106
3053.7898
3054.8207
3055.1615
3055.2541
3057.4597
3057.7962
3059.5888
3064.6151
3068.1495
3105.4424
3113.2731
3126.1847
3129.8203
3131.2685
3132.7818
3134.5435
3135.0598
3136.0729
3136.9191
3137.2899
3138.0186
3138.9567
3139.3463
3141.5355
3143.3242
3143.8050
3144.5740
3144.7794
3146.3713
3147.7610
3148.5747
3149.3059
3150.2642
3150.9252
3153.6393
3154.4638
3154.5346
3156.9847
3157.4359
3158.3045
3164.5892
3170.9734
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0027
-0.4509
-0.7551
2.1873
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-304.2966
-304.7196
-289.5932
12.2926
-0.0095
-0.2061
Report data
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