GENERAL INFO
Title:
H6PtW6O24(2e_2H)
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194100
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Lang, Zhongling
Formula:
H8O24PtW6
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:
-2336.73112094
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0214
-0.0444
0.2641
0.2687
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-433.2033
-419.3665
-362.4029
9.7750
-17.8830
-80.8029
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2336.73112094
Eh
Zero-point correction
0.175457
Eh
Thermal correction to Energy
0.215934
Eh
Thermal correction to Enthalpy
0.216878
Eh
Thermal correction to Gibbs Free Energy
0.103179
Eh
Sum of electronic and zero-point Energies
-2336.555664
Eh
Sum of electronic and thermal Energies
-2336.515187
Eh
Sum of electronic and thermal Enthalpies
-2336.514243
Eh
Sum of electronic and thermal Free Energies
-2336.627942
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.6430
34.8397
44.5516
52.5859
58.0981
65.5745
72.5106
75.5850
86.4016
94.5198
109.7329
113.5153
121.7088
122.0675
130.3906
134.0925
134.8693
145.5732
150.5599
154.6233
166.6330
169.3655
172.7149
182.1387
185.7599
188.7806
194.3614
198.8452
203.3369
204.9423
211.2056
224.9388
230.3275
236.0154
238.7269
241.8346
250.4697
251.8724
277.5296
304.0387
311.3549
315.0351
319.2950
323.9951
330.7609
333.4768
335.1436
348.5792
350.7258
354.6761
355.6333
358.7052
363.7134
367.4907
386.6588
387.9012
395.2149
403.4667
409.6386
428.5647
442.0603
462.1264
463.2181
475.8963
483.2883
516.9770
518.8437
535.2300
537.8832
550.7755
555.7759
561.3875
567.4768
585.0312
587.0121
647.4559
652.1300
664.5641
667.0953
682.9854
686.2597
746.7938
751.9227
850.8191
883.4654
885.3104
885.9932
928.1811
948.0396
948.5948
953.9038
954.8533
962.8953
964.6056
965.8417
1000.0578
1001.8329
1005.1087
1005.7450
1010.6544
1011.1128
1018.4079
1022.4510
3867.1340
3868.5618
3870.8195
3874.4080
3880.0049
3881.2111
3885.0686
3890.2421
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0214
-0.0444
0.2641
0.2687
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-433.2034
-419.3667
-362.4030
9.7751
-17.8830
-80.8030
Report data
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