GENERAL INFO
Title:
H1PtW6O24
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194107
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Lang, Zhongling
Formula:
HO24PtW6
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:
-7 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:
-2333.11271789
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7171
-0.5453
2.3554
5.3005
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-588.5474
-547.1712
-472.5848
32.2514
-48.7672
-98.6322
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2333.11271789
Eh
Zero-point correction
0.093034
Eh
Thermal correction to Energy
0.129286
Eh
Thermal correction to Enthalpy
0.130230
Eh
Thermal correction to Gibbs Free Energy
0.026351
Eh
Sum of electronic and zero-point Energies
-2333.019684
Eh
Sum of electronic and thermal Energies
-2332.983432
Eh
Sum of electronic and thermal Enthalpies
-2332.982487
Eh
Sum of electronic and thermal Free Energies
-2333.086367
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.8800
46.1088
51.4323
73.8865
79.1160
80.4154
88.5097
103.6871
108.0095
111.2104
120.5733
131.2463
141.5103
145.0989
149.8929
153.9591
161.6873
174.4532
176.5512
179.3864
182.0662
193.2143
195.2420
198.9738
199.8769
205.8571
207.9381
216.4613
223.2183
229.5119
233.9495
234.9143
236.7471
255.7203
315.2402
317.0370
322.6027
324.9279
331.6218
332.1924
338.0297
340.2393
344.4873
346.9391
349.0028
353.4279
356.8731
357.0497
364.5719
366.9638
396.2031
410.6548
429.1465
440.7102
449.0642
463.5132
476.0576
499.0898
514.8955
530.0856
531.2066
536.7235
551.8420
559.6946
564.7958
572.6368
592.8677
596.3169
609.3764
626.8731
629.4473
630.3020
646.9998
699.5884
708.7242
731.2350
743.1325
877.7194
880.0427
883.2329
886.3087
892.7954
895.4853
932.4828
933.9559
937.6560
944.6917
952.6342
961.3407
3928.2193
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7170
-0.5453
2.3554
5.3005
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-588.5474
-547.1711
-472.5848
32.2513
-48.7672
-98.6322
Report data
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