GENERAL INFO
Title:
/metastable1h2o_without_alkali NB10_opt_DH
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9399
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Segado, Mireia
Formula:
H 2 Nb 10 O 29
Calculation type:
Geometry optimization TS
Method(s):
RPBE1PBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-6 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:
-2753.72069476
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1266
-7.3655
-2.2432
7.7006
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-622.2093
-712.4417
-576.5098
0.0020
-15.3372
3.5455
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2753.72069476
Eh
Zero-point correction
0.122029
Eh
Thermal correction to Energy
0.167694
Eh
Thermal correction to Enthalpy
0.168638
Eh
Thermal correction to Gibbs Free Energy
0.051944
Eh
Sum of electronic and zero-point Energies
-2753.598666
Eh
Sum of electronic and thermal Energies
-2753.553001
Eh
Sum of electronic and thermal Enthalpies
-2753.552057
Eh
Sum of electronic and thermal Free Energies
-2753.668750
Eh
IR spectrum
Selected frequency:
.... select ....
Base
70.5182
86.2908
91.1899
95.6493
103.5855
110.6015
123.2664
130.8317
132.7525
139.5462
142.0470
147.3571
152.7112
154.0053
157.5005
161.6494
168.1316
170.1424
170.7797
172.3069
175.9331
177.5675
182.2547
183.5975
185.7126
187.9225
189.4574
191.3923
192.7668
196.4763
198.7434
204.8511
206.9680
210.7938
213.9539
219.1710
223.2095
224.8826
225.5162
229.2234
230.6139
237.7296
244.7068
250.4276
253.4366
259.8773
268.4388
279.9110
290.2079
300.6893
310.2936
317.5709
326.3709
336.9951
343.6328
349.7057
351.9558
373.0926
377.1438
382.0372
387.7130
388.8589
399.1849
409.3787
415.8325
421.8215
429.7730
432.9672
441.1143
444.6198
448.8237
451.6168
467.2978
472.5003
481.6268
486.9769
490.2923
491.8903
494.1366
497.0354
502.9275
507.5237
512.6692
518.0473
527.1872
532.8427
534.1843
534.9462
539.4388
542.1538
553.9270
575.3473
589.2573
600.8782
623.6583
642.8306
696.5942
700.3694
710.2420
726.3671
746.4612
747.8501
774.5134
782.9491
787.2890
828.5448
888.3547
891.0689
892.3646
894.6377
898.6426
900.5325
914.5775
920.4260
932.2136
3547.3888
3805.5898
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1266
-7.3655
-2.2433
7.7006
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-622.2093
-712.4416
-576.5097
0.0020
-15.3372
3.5456
Report data
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