GENERAL INFO
Title:
TS2_SM10_OtherSide
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/87741
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C18H24AuNP
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 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:
-1232.14396089
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.1456
-1.9336
-3.0813
6.3017
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.2836
-128.2976
-89.5081
-2.2298
7.8471
-19.7796
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1232.14396089
Eh
Zero-point correction
0.375097
Eh
Thermal correction to Energy
0.399247
Eh
Thermal correction to Enthalpy
0.400191
Eh
Thermal correction to Gibbs Free Energy
0.316788
Eh
Sum of electronic and zero-point Energies
-1231.768864
Eh
Sum of electronic and thermal Energies
-1231.744714
Eh
Sum of electronic and thermal Enthalpies
-1231.743770
Eh
Sum of electronic and thermal Free Energies
-1231.827173
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-189.1977
19.7396
22.1132
24.3482
35.0985
40.7067
45.2033
54.2821
68.4114
86.8114
101.5212
138.3648
149.6701
153.8142
170.0663
174.9659
188.3696
194.4699
224.0586
234.9017
253.2540
263.7953
267.5289
277.1987
344.5709
358.1345
374.8278
406.2067
419.0116
421.3344
433.6735
497.0323
510.5099
523.8969
542.2199
631.9253
633.4166
637.4913
668.1903
702.6152
708.3441
721.3824
743.7738
744.8669
762.9707
778.2131
813.5092
824.1462
839.2008
841.9412
857.2656
863.0365
886.7020
890.0907
907.8820
923.8126
942.5011
965.8099
978.4637
994.1278
994.2180
997.1232
998.1444
1005.0472
1008.2262
1013.3060
1015.2197
1051.7231
1056.5248
1057.4487
1093.5452
1100.6120
1121.5378
1156.6360
1197.4907
1198.5760
1218.9060
1219.2501
1242.3446
1286.3737
1327.3413
1353.2083
1356.1658
1365.3633
1366.0397
1376.9858
1383.3956
1386.9706
1472.3470
1477.8504
1478.0275
1481.6839
1485.8442
1486.9427
1497.9999
1500.4163
1518.5719
1543.6349
1547.4983
1630.7926
1648.6139
1656.0231
1660.9849
1689.5944
1837.1147
3064.1058
3065.9917
3068.3672
3133.3994
3150.9432
3151.7631
3153.2537
3156.4177
3160.6134
3161.1431
3162.6236
3185.1808
3185.9154
3186.9867
3187.9350
3198.6306
3199.0082
3205.5825
3206.0356
3217.8594
3219.1787
3241.0536
3525.9932
3616.9775
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.1456
-1.9336
-3.0813
6.3017
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.2836
-128.2976
-89.5081
-2.2298
7.8470
-19.7796
Report data
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