GENERAL INFO
Title:
TSB10biso-Ph2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/87707
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C15H22AuNP
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:
-1116.51778419
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5382
6.6800
4.9371
8.4477
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.4713
-79.3396
-103.4064
0.3939
0.1137
-15.7991
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1116.51778419
Eh
Zero-point correction
0.333695
Eh
Thermal correction to Energy
0.354934
Eh
Thermal correction to Enthalpy
0.355878
Eh
Thermal correction to Gibbs Free Energy
0.281469
Eh
Sum of electronic and zero-point Energies
-1116.184089
Eh
Sum of electronic and thermal Energies
-1116.162850
Eh
Sum of electronic and thermal Enthalpies
-1116.161906
Eh
Sum of electronic and thermal Free Energies
-1116.236315
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-897.9573
23.1395
27.9567
42.6715
55.1859
62.8548
90.7069
104.2344
116.0715
137.4882
154.6651
160.4021
174.6169
180.1171
187.5463
206.7478
211.6968
214.5661
246.6987
248.5164
254.0202
307.6359
346.9415
353.2166
382.1896
420.5964
436.6150
468.8776
502.0660
552.4532
607.3087
619.4438
664.5152
664.9877
688.2440
703.8872
726.6208
743.4054
745.5116
749.4179
773.3889
782.2243
811.3163
825.6561
830.9787
877.6714
884.9127
888.2247
924.2609
956.3897
964.3830
974.2654
977.0328
991.6114
992.9991
994.1878
1000.4124
1041.0272
1052.8279
1064.1974
1084.1479
1126.2509
1154.8445
1192.6128
1196.2960
1216.7461
1228.7461
1246.3781
1285.2121
1339.3642
1351.7274
1353.2850
1355.4273
1372.6229
1374.9698
1381.4041
1438.2917
1470.3550
1473.1488
1475.1095
1476.1998
1483.7785
1484.5637
1487.4754
1496.1602
1503.1337
1507.0740
1528.6355
1563.2545
1586.5458
1632.7678
1735.0512
3049.1214
3063.5340
3065.0628
3065.3148
3125.8883
3150.7139
3152.1800
3152.7621
3160.2632
3161.1273
3162.1690
3175.3316
3177.8349
3186.0109
3195.4734
3201.6166
3218.9626
3230.6013
3230.9923
3243.9760
3256.2689
3256.5871
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5382
6.6800
4.9371
8.4477
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.4713
-79.3396
-103.4064
0.3939
0.1137
-15.7991
Report data
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