GENERAL INFO
Title:
tsZ-F4
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/60655
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C17H26AuNO3PS
Calculation type:
Geometry optimization Minimum
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
Frozen section
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:
-1819.00879754
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6823
-0.7290
-1.4367
3.1290
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.0540
-141.6097
-169.6243
-10.8896
-2.5176
-2.9900
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1819.00878503
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1607
-0.6873
-1.4296
2.6804
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.2562
-141.6532
-169.5025
-11.3391
-2.2789
-3.0414
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1819.00878503
Eh
Zero-point correction
0.410428
Eh
Thermal correction to Energy
0.437161
Eh
Thermal correction to Enthalpy
0.438106
Eh
Thermal correction to Gibbs Free Energy
0.352373
Eh
Sum of electronic and zero-point Energies
-1818.598357
Eh
Sum of electronic and thermal Energies
-1818.571624
Eh
Sum of electronic and thermal Enthalpies
-1818.570679
Eh
Sum of electronic and thermal Free Energies
-1818.656412
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-361.7885
22.5736
34.7311
44.3200
46.5830
56.3328
66.3443
71.7471
81.7050
106.9807
115.4708
140.5574
146.0178
168.0659
176.0569
181.2569
195.0164
196.6004
206.1843
221.8396
235.3854
240.2000
246.4106
253.8534
255.6221
263.3791
278.8708
295.3615
304.2746
314.6864
348.3151
353.1998
379.8176
389.5669
433.5517
443.0777
452.2706
478.4681
491.4380
518.6339
535.0660
579.2919
604.7797
628.0522
656.7208
668.6045
673.5207
722.5809
742.6114
743.1936
744.1118
771.1180
798.4099
828.0916
838.9650
840.7264
856.8534
864.2247
889.0968
891.8377
894.4841
924.0131
971.3712
978.3020
987.5889
992.9800
998.0541
1002.8867
1008.7454
1009.8064
1020.4320
1027.9582
1043.6515
1055.6229
1064.3289
1084.7342
1115.9811
1138.1221
1166.1979
1182.0572
1183.9426
1208.5869
1219.9962
1230.6260
1239.7810
1249.1464
1257.5207
1276.3374
1298.0388
1314.3619
1340.2175
1350.9020
1353.5080
1355.2580
1364.2143
1375.0804
1380.1708
1383.8362
1386.4231
1407.0633
1458.1384
1472.8604
1473.3022
1476.0317
1481.2771
1482.9886
1487.8568
1491.7565
1499.4887
1502.0086
1504.9551
1519.4596
1526.8760
1538.2073
1554.1640
1570.6195
1620.8518
1666.7625
3041.0662
3061.1730
3062.0992
3063.0224
3073.6164
3087.5235
3097.9974
3108.2892
3129.8940
3146.7130
3147.2593
3148.6209
3154.9703
3156.4441
3165.7655
3167.3989
3167.5222
3168.2895
3172.8408
3190.2634
3195.8207
3200.2693
3225.4491
3231.3867
3244.2591
3246.3723
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1607
-0.6873
-1.4297
2.6804
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.2562
-141.6532
-169.5024
-11.3391
-2.2789
-3.0414
Report data
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