GENERAL INFO
Title:
H6PtW6O24
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194139
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Lang, Zhongling
Formula:
H6O24PtW6
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:
-2335.47766122
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0582
0.0370
0.2176
0.2283
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-457.4923
-420.0259
-366.2148
23.7733
-34.5308
-71.2345
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2335.47766122
Eh
Zero-point correction
0.157595
Eh
Thermal correction to Energy
0.195242
Eh
Thermal correction to Enthalpy
0.196186
Eh
Thermal correction to Gibbs Free Energy
0.089301
Eh
Sum of electronic and zero-point Energies
-2335.320066
Eh
Sum of electronic and thermal Energies
-2335.282419
Eh
Sum of electronic and thermal Enthalpies
-2335.281475
Eh
Sum of electronic and thermal Free Energies
-2335.388361
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.3982
45.5082
47.6825
64.3203
73.1656
73.4079
85.9357
97.8175
106.3125
108.4897
120.9135
128.6006
132.4394
136.1120
142.9281
143.0729
157.3773
157.6041
166.5190
167.5192
170.2042
184.2445
185.7884
188.8723
206.2487
209.3301
211.6022
217.9770
224.6472
224.7681
231.0518
233.1806
242.5167
259.8075
279.3728
279.8841
301.8173
308.8600
315.1213
322.3820
327.5061
331.3194
338.9405
348.2404
349.8574
350.9084
353.9185
354.3444
355.5893
362.5656
366.6395
368.7529
375.3782
392.4178
392.7910
395.4229
396.5520
519.6961
521.6251
525.0995
528.7409
532.0681
535.5137
543.0422
543.3680
546.1357
549.0521
551.4132
552.2116
556.6028
654.4505
656.3869
658.0982
665.0303
688.1073
694.4138
713.7919
715.9690
754.0521
760.0004
785.2522
964.3601
965.1917
966.1968
967.7416
969.3343
969.8566
1017.9705
1018.1146
1019.8702
1021.4610
1021.6496
1023.2518
1031.0872
1046.8838
1056.1329
1070.7592
1078.6783
1104.2841
3817.2459
3821.7943
3821.8440
3827.9666
3831.9284
3839.4581
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0582
0.0370
0.2176
0.2283
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-457.4922
-420.0258
-366.2148
23.7733
-34.5308
-71.2345
Report data
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