GENERAL INFO
Title:
H3PtW6O24
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194142
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Lang, Zhongling
Formula:
H3O24PtW6
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:
-5 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:
-2334.11032924
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6569
5.3885
-7.9376
9.9549
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-538.8307
-493.5440
-425.6290
29.2481
-42.9077
-87.5148
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2334.11032924
Eh
Zero-point correction
0.117697
Eh
Thermal correction to Energy
0.154796
Eh
Thermal correction to Enthalpy
0.155740
Eh
Thermal correction to Gibbs Free Energy
0.050151
Eh
Sum of electronic and zero-point Energies
-2333.992632
Eh
Sum of electronic and thermal Energies
-2333.955533
Eh
Sum of electronic and thermal Enthalpies
-2333.954589
Eh
Sum of electronic and thermal Free Energies
-2334.060178
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.0007
46.4985
55.0945
71.5080
76.2214
77.1622
87.8758
95.9467
98.2382
109.1705
117.3843
128.7783
132.8804
134.0470
135.5175
141.0139
171.7912
174.0211
179.6011
180.4239
180.9526
193.4087
195.5230
199.0581
200.1279
204.7196
209.3255
213.7754
226.3678
231.1151
233.8068
236.0896
238.4436
239.4081
264.5695
274.0237
316.8310
318.7240
321.0807
328.1514
330.6900
332.6438
333.8108
337.2684
346.1464
351.5885
352.7501
353.5952
355.4405
357.5311
365.0049
408.8081
413.4260
418.0601
435.6619
468.2513
470.3181
511.2944
513.9459
515.7648
525.3420
527.2080
528.2235
534.2540
546.4787
551.5947
556.1146
560.8910
567.8997
572.6080
623.8345
627.3097
647.6433
648.5445
650.4374
734.9161
738.8677
761.0987
860.0897
866.0461
911.6963
912.7238
914.2820
915.0390
920.4047
920.5984
922.3708
972.7870
973.6196
973.8175
979.1660
979.7617
988.5413
3898.2292
3900.0249
3901.0554
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6569
5.3885
-7.9376
9.9550
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-538.8306
-493.5440
-425.6289
29.2481
-42.9077
-87.5147
Report data
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