GENERAL INFO
Title:
H2-S1-from-H6PtW6O24(4e_4H)
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194085
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Lang, Zhongling
Formula:
H10O24PtW6
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-2 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2337.88047457
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2113
8.8664
3.4305
9.7606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-441.8683
-406.5862
-365.5135
23.4718
-10.2617
-70.9456
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2337.88047457
Eh
Zero-point correction
0.193652
Eh
Thermal correction to Energy
0.235416
Eh
Thermal correction to Enthalpy
0.236360
Eh
Thermal correction to Gibbs Free Energy
0.120502
Eh
Sum of electronic and zero-point Energies
-2337.686823
Eh
Sum of electronic and thermal Energies
-2337.645059
Eh
Sum of electronic and thermal Enthalpies
-2337.644115
Eh
Sum of electronic and thermal Free Energies
-2337.759972
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.6820
37.5236
46.2391
51.0560
64.4169
66.3340
68.1880
86.9351
96.3685
104.3610
110.2845
116.9984
124.1418
125.0673
129.9206
133.7856
137.3103
140.9472
148.2468
155.1869
161.7815
166.6393
170.0493
177.7988
182.3210
184.2467
190.7990
194.6459
200.5389
204.8226
209.2530
218.2838
223.3125
227.1207
235.6187
240.5440
247.8116
252.5400
258.5597
261.0486
275.9171
279.9601
297.5844
312.2699
324.1642
325.1768
327.5202
331.5586
334.8513
337.5885
346.0233
350.1745
352.9513
356.8046
364.0965
368.8801
372.3216
384.9852
386.7467
393.6509
404.9381
414.1116
436.2037
461.3272
470.9515
491.6413
505.4314
508.8934
518.6261
524.0118
529.6058
537.8993
543.5696
549.0394
558.9445
571.9410
592.4619
607.0533
632.2489
659.1241
665.2212
678.8164
698.1189
716.7522
736.2227
751.0490
861.4033
892.9101
896.0366
919.0956
937.5942
946.8896
948.0091
951.3437
957.7419
959.5480
968.4900
977.3409
994.7391
1002.6662
1004.8186
1009.0446
1012.0301
1015.2783
1022.7747
1036.5975
1194.6527
1287.3276
3853.3038
3871.2743
3874.0960
3874.8002
3875.8537
3878.1137
3879.2233
3885.2901
4451.7589
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2113
8.8663
3.4305
9.7607
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-441.8700
-406.5873
-365.5145
23.4720
-10.2619
-70.9460
Report data
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