GENERAL INFO
Title:
/mechanism_without_alkali NB10_opt_EHCH
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9398
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Segado, Mireia
Formula:
H 4 Nb 10 O 30
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:
-2830.09060341
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.0924
-6.4350
-4.1570
11.1435
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-620.0509
-757.8312
-563.4467
-37.2667
-30.1211
19.8356
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2830.09060341
Eh
Zero-point correction
0.144206
Eh
Thermal correction to Energy
0.192482
Eh
Thermal correction to Enthalpy
0.193427
Eh
Thermal correction to Gibbs Free Energy
0.071222
Eh
Sum of electronic and zero-point Energies
-2829.946397
Eh
Sum of electronic and thermal Energies
-2829.898121
Eh
Sum of electronic and thermal Enthalpies
-2829.897177
Eh
Sum of electronic and thermal Free Energies
-2830.019382
Eh
IR spectrum
Selected frequency:
.... select ....
Base
65.2184
71.0029
87.6132
92.7542
95.8316
101.0245
107.8801
117.9802
125.5735
128.3071
132.7625
136.7515
141.8354
144.8913
148.4049
156.2297
160.9244
162.3593
166.0393
168.4032
170.8310
172.0041
175.3207
177.4212
179.7924
181.6154
183.5667
187.1015
189.9763
193.7437
194.9507
195.7910
196.2392
200.3229
204.7471
209.8795
210.7251
217.9606
218.0954
222.0623
222.9281
226.6481
230.3215
235.0389
235.5894
245.5172
248.1658
253.9378
262.3722
264.0580
267.5984
282.4605
292.3930
301.3697
317.2417
326.8682
329.0436
343.6577
345.6639
349.7732
355.8569
363.1159
378.8896
381.5574
387.6510
397.5015
404.7252
409.9380
417.8724
423.2544
429.2120
435.0753
439.5671
445.4270
450.0632
464.4245
469.9953
475.4061
480.5040
486.6026
491.0096
495.8563
496.2941
499.2746
507.6344
513.8369
515.4738
520.1695
529.1319
531.4704
532.9594
539.7028
549.2155
550.7180
555.4186
563.3293
575.4248
588.9457
594.6799
647.6061
648.4022
677.0354
688.6913
710.5191
736.3902
764.3179
770.8015
787.1976
804.1764
826.3678
850.6078
885.2433
885.6158
889.0218
890.1289
896.2625
899.9402
914.4951
925.9867
933.0229
1205.6150
1513.3433
1643.8249
3635.2382
3818.6702
3828.8844
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.0924
-6.4350
-4.1570
11.1435
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-620.0509
-757.8312
-563.4467
-37.2667
-30.1211
19.8356
Report data
This HTML file