GENERAL INFO
Title:
G'
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/59827
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C36H54ClAuNP
Calculation type:
Geometry optimization Minimum
Method(s):
RBP86 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2396.79967528
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.5481
-5.7005
1.5344
9.5825
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-253.7948
-335.1540
-215.1293
-39.9582
-68.1776
-38.1367
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2396.79967528
Eh
Zero-point correction
0.813403
Eh
Thermal correction to Energy
0.856193
Eh
Thermal correction to Enthalpy
0.857137
Eh
Thermal correction to Gibbs Free Energy
0.737557
Eh
Sum of electronic and zero-point Energies
-2395.986272
Eh
Sum of electronic and thermal Energies
-2395.943482
Eh
Sum of electronic and thermal Enthalpies
-2395.942538
Eh
Sum of electronic and thermal Free Energies
-2396.062118
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6418
17.1447
31.5747
32.8217
39.0046
43.2714
50.1159
55.2069
63.2367
65.4343
70.9594
81.5792
85.5994
94.1308
99.3005
106.3288
119.9055
129.8200
132.1463
136.5749
143.0880
149.0628
158.7814
173.1839
200.4740
210.3799
222.0004
230.5801
235.2037
242.1799
244.1782
248.2045
255.7509
257.8743
259.9601
267.7210
272.9841
282.9522
289.1395
300.7447
302.2417
305.0233
309.7795
319.2675
326.8959
338.1227
346.1192
358.6514
367.9810
375.0749
388.7782
396.4834
406.3925
408.9184
418.8620
426.0685
430.6223
434.7456
437.3308
440.5319
443.8600
472.3883
487.7824
491.8350
501.2419
522.6179
530.4673
537.1057
552.3713
572.0322
579.2997
591.8739
593.7023
628.0779
632.8462
676.3497
704.3036
715.0517
731.3002
747.8495
754.2748
761.3712
766.8422
784.1599
785.9888
793.1931
793.6672
797.0377
798.7056
814.2967
819.2918
841.8845
843.9433
861.1364
861.4699
875.9831
894.5834
895.2729
899.2578
910.1806
913.0464
918.8483
919.2631
921.7178
924.2209
928.7841
932.7073
939.0347
940.9869
947.5452
948.7711
954.6809
959.0957
967.0571
975.3139
979.0189
1006.8899
1010.5672
1015.9648
1017.0557
1018.9541
1021.5169
1022.7354
1026.4359
1026.9417
1032.1199
1048.7101
1056.7445
1070.8005
1071.5234
1074.6714
1079.5861
1082.8088
1085.3687
1106.2850
1112.0129
1122.8621
1124.2042
1142.1195
1145.0495
1161.7745
1163.2464
1166.0735
1170.4291
1178.4864
1189.9336
1190.0797
1195.1444
1195.4299
1201.5217
1203.0488
1206.4056
1236.6043
1240.5697
1243.6516
1262.3615
1268.4893
1270.3743
1272.0679
1275.7558
1281.4799
1284.7923
1294.4341
1297.9730
1302.1903
1302.7796
1314.9846
1317.6916
1320.4344
1323.3272
1327.8735
1336.8777
1337.0180
1339.0801
1346.3467
1349.1610
1350.9414
1352.9760
1353.7326
1357.0116
1359.1298
1365.4342
1368.8902
1372.9048
1375.1843
1377.7678
1381.7078
1390.9605
1401.6270
1409.8451
1420.3676
1430.3721
1450.7944
1452.3132
1453.0925
1454.3088
1454.9817
1456.9665
1457.6731
1458.3731
1459.8483
1460.8570
1462.5613
1464.0587
1465.3700
1466.1418
1468.7821
1474.7312
1475.1038
1475.2470
1481.2862
1481.6904
1485.8313
1486.0495
1490.5300
1494.8662
1498.4118
1514.0167
1534.1229
1560.0904
1588.0726
1610.0239
2900.3060
2924.7025
2930.1442
2933.6479
2934.4219
2938.7174
2939.1300
2940.2366
2940.8077
2941.5632
2942.5999
2949.5028
2953.1607
2957.9590
2959.7655
2962.4180
2963.7482
2965.8642
2973.4209
2975.6140
2975.9317
2981.6225
2987.7544
2990.7980
2991.0035
2991.8708
2994.9755
2997.7683
2999.5568
3001.9987
3007.9878
3009.5669
3030.4010
3031.7957
3032.2498
3034.0106
3039.8734
3040.7947
3045.2487
3048.2968
3051.4669
3055.5429
3058.5467
3068.4248
3073.0752
3084.8589
3101.5109
3108.3089
3112.3357
3119.6759
3132.3883
3134.6540
3143.9037
3157.8601
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.5481
-5.7005
1.5344
9.5825
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-253.7947
-335.1541
-215.1290
-39.9582
-68.1776
-38.1367
Report data
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