GENERAL INFO
Title:
H2PtV6-opt
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/195387
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Lang, Zhongling
Formula:
H2O28PtV9
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:
-2869.84225742
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-122.6318
21.6784
85.0983
150.8318
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-1081.3942
-555.2298
-768.6961
122.4420
458.4586
-31.1549
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2869.84225742
Eh
Zero-point correction
0.132415
Eh
Thermal correction to Energy
0.172943
Eh
Thermal correction to Enthalpy
0.173887
Eh
Thermal correction to Gibbs Free Energy
0.069313
Eh
Sum of electronic and zero-point Energies
-2869.709842
Eh
Sum of electronic and thermal Energies
-2869.669315
Eh
Sum of electronic and thermal Enthalpies
-2869.668371
Eh
Sum of electronic and thermal Free Energies
-2869.772945
Eh
IR spectrum
Selected frequency:
.... select ....
Base
67.9278
88.4194
98.3646
105.0453
133.4554
136.2510
139.6825
148.5148
150.6566
165.3369
174.0157
180.3998
185.8892
191.8425
193.6695
200.5388
200.7203
204.9131
212.6800
214.5206
217.3304
220.8075
223.2495
227.2769
231.0007
233.2877
236.0136
238.8668
240.3354
242.2840
243.8666
244.6177
246.4148
250.0048
252.2027
252.8003
254.6569
266.1107
269.0459
273.4550
274.2383
284.1437
285.6663
292.4474
294.8237
300.2884
302.6628
310.1865
320.9232
323.0663
329.1299
348.8326
358.8426
366.6845
376.8725
387.8896
393.8810
405.2273
410.3480
415.9528
419.4579
427.5518
434.1707
443.7624
448.5458
450.6054
452.2363
462.2999
473.2582
474.8959
483.8823
492.5184
499.3709
504.1806
507.8092
531.2709
542.2769
547.7781
557.1599
565.4423
575.6549
583.8303
598.2476
605.4667
613.7661
617.7756
618.6614
635.8350
642.2210
648.7656
649.5041
652.0053
703.6632
724.9732
754.1237
783.0013
801.0925
815.1685
823.1618
837.3928
907.3170
918.9837
976.9939
1015.0105
1033.4423
1034.6707
1039.7892
1042.0938
1042.4442
1043.9355
1069.0232
1086.9334
3834.5092
3837.1489
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-122.6318
21.6784
85.0983
150.8318
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-1081.3942
-555.2297
-768.6959
122.4420
458.4585
-31.1549
Report data
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