GENERAL INFO
Title:
/metastable1h2o_with_lithium NB10_Li_C2_CH_freq
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9368
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Segado, Mireia
Formula:
H 2 Li 6 Nb 10 O 29
Calculation type:
Single point Structure
Method(s):
RPBE1PBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 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:
-2798.47705931
Eh
Zero-point correction
0.135801
Eh
Thermal correction to Energy
0.189400
Eh
Thermal correction to Enthalpy
0.190344
Eh
Thermal correction to Gibbs Free Energy
0.058339
Eh
Sum of electronic and zero-point Energies
-2798.341258
Eh
Sum of electronic and thermal Energies
-2798.287660
Eh
Sum of electronic and thermal Enthalpies
-2798.286715
Eh
Sum of electronic and thermal Free Energies
-2798.418720
Eh
IR spectrum
Selected frequency:
.... select ....
Base
48.5480
80.8273
84.6972
90.0504
92.6229
95.7944
100.1962
103.7355
110.5424
110.8416
119.6490
123.3338
129.3099
134.2428
139.0422
143.9667
149.8291
152.1622
153.5627
156.0627
159.8097
162.1431
164.0475
166.6816
169.2232
170.8823
172.2809
174.9259
176.1389
178.0595
180.9220
185.1354
186.8742
191.7886
194.0719
196.3858
199.8967
205.0383
208.9369
210.8340
218.3761
219.5105
225.8131
231.8791
239.7575
245.0285
249.9539
252.6136
256.6662
260.5243
264.4571
267.3635
275.8106
276.4921
281.1721
286.9720
293.3613
302.8981
309.0137
316.7717
321.2890
328.4298
330.8307
336.1982
345.4041
349.6633
356.5132
363.8974
366.0130
374.6404
382.0475
389.1987
392.6223
398.4127
399.2258
403.8703
409.1393
413.0216
421.4335
424.6753
430.1218
434.3474
438.9170
441.6534
443.3988
444.7304
449.5959
452.8350
465.7666
468.8227
474.3152
480.0783
487.4445
490.2341
493.4125
496.2607
498.7044
503.7452
507.5071
510.9051
514.4339
522.2925
529.9195
534.6311
539.5063
546.8373
555.6823
564.3120
580.4857
598.9440
612.9682
621.5082
624.3357
651.1409
688.7938
703.6804
734.9004
743.2088
768.6721
773.2400
784.1823
801.7867
821.7217
834.1715
892.3587
897.0804
906.3513
915.3822
922.2101
937.2317
947.3987
957.5683
965.0743
3633.2181
3817.7230
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2936
-8.4807
1.7279
9.2605
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-361.0064
-425.4409
-382.6635
63.6157
84.4032
-14.0829
Report data
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