GENERAL INFO
Title:
AzoDyoZnTSbIRCrMIN_log
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/328439
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Tantillo, Dean
Formula:
C22H30F6O8S2Zn
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X
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:
-4631.93388279
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-18.6232
-4.1661
1.4549
19.1389
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.9572
-264.8353
-252.4663
-4.2558
-4.2599
-14.9120
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4631.93388279
Eh
Zero-point correction
0.526311
Eh
Thermal correction to Energy
0.567074
Eh
Thermal correction to Enthalpy
0.568018
Eh
Thermal correction to Gibbs Free Energy
0.449254
Eh
Sum of electronic and zero-point Energies
-4631.407571
Eh
Sum of electronic and thermal Energies
-4631.366809
Eh
Sum of electronic and thermal Enthalpies
-4631.365865
Eh
Sum of electronic and thermal Free Energies
-4631.484629
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.1035
15.3337
22.6871
26.6846
32.3138
35.7726
42.8067
46.9543
48.7723
57.6806
68.5988
74.6119
84.4205
84.5525
94.8589
111.7227
126.0576
131.3089
136.4316
143.9957
152.2966
154.9550
166.8962
177.5452
187.5160
203.4484
208.6922
214.5301
219.1190
224.0089
227.6236
235.6908
237.7330
246.2884
250.1951
264.2187
268.0232
284.2686
289.7541
300.3666
312.3726
319.6378
324.2410
330.7625
335.9925
337.8207
347.5136
353.3740
362.6980
375.1596
378.6029
382.8709
385.0621
412.9423
421.5489
424.4536
452.6902
489.9118
502.2586
503.8821
508.7528
538.0194
545.4531
546.2341
559.7932
571.5342
572.4276
584.6095
588.6040
592.7383
595.7825
619.6574
639.8273
651.0672
661.4571
688.0835
734.2539
759.3793
775.9000
782.8843
789.2515
790.4282
825.4240
849.4268
857.6370
864.1696
874.7215
898.4556
915.4884
934.2755
934.9811
943.7851
959.2376
968.8292
976.3506
994.4489
997.7758
1007.8822
1010.8885
1019.3414
1020.2415
1029.1714
1045.4680
1049.9187
1058.5110
1071.0289
1074.8183
1086.2297
1099.2807
1111.9200
1118.7820
1133.7509
1138.5787
1150.2528
1161.4043
1162.8942
1181.2006
1187.9566
1202.0377
1213.9823
1222.0931
1241.1598
1252.5493
1253.6589
1253.8435
1265.7603
1269.1450
1279.2451
1281.1785
1281.5353
1284.6416
1288.6533
1289.6038
1292.8759
1303.0784
1313.0629
1326.8132
1333.3404
1339.1061
1341.6172
1347.5062
1352.9509
1357.6635
1359.3097
1379.9383
1392.1402
1394.0385
1404.9331
1411.2138
1412.1655
1419.0655
1429.5527
1435.9210
1447.1262
1472.4808
1480.2665
1484.8688
1487.1592
1489.3058
1491.0110
1495.7126
1501.0480
1504.7403
1505.4541
1511.2254
1514.8657
1523.0967
1524.7381
1526.9704
1698.1843
1756.3116
2895.7472
2934.3175
3006.1860
3027.6570
3047.7786
3053.8679
3057.2913
3059.9364
3061.0294
3064.2083
3073.7381
3086.0824
3094.3215
3095.5193
3097.6704
3119.6318
3124.1671
3132.3530
3133.7712
3134.4804
3138.5682
3140.1830
3141.0085
3146.8863
3148.9096
3151.5055
3155.3647
3161.8635
3183.2837
3246.4657
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-18.6232
-4.1661
1.4549
19.1389
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.9572
-264.8353
-252.4663
-4.2558
-4.2599
-14.9120
Report data
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