GENERAL INFO
Title:
/Nb6 Optimization_and_Frequencies
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/873
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Serapian, Stefano
Formula:
Nb 6 O 19
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:
-8 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:
-1772.25484359
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-106.5725
-375.2954
-245.1194
460.7471
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-769.0803
-4138.5271
-2036.8605
-1040.4716
-679.3537
-2393.8799
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1772.25484359
Eh
Zero-point correction
0.060954
Eh
Thermal correction to Energy
0.089461
Eh
Thermal correction to Enthalpy
0.090406
Eh
Thermal correction to Gibbs Free Energy
0.007170
Eh
Sum of electronic and zero-point Energies
-1772.193889
Eh
Sum of electronic and thermal Energies
-1772.165382
Eh
Sum of electronic and thermal Enthalpies
-1772.164438
Eh
Sum of electronic and thermal Free Energies
-1772.247673
Eh
IR spectrum
Selected frequency:
.... select ....
Base
131.7014
139.0618
139.7495
140.3539
141.7952
145.8542
150.4546
169.3780
172.5122
178.4784
179.3525
184.9680
185.7339
189.9680
192.6435
195.7243
198.6624
200.6234
202.9999
203.3383
205.7470
209.7893
212.5127
213.5686
214.8701
219.3150
243.5355
256.7035
281.5140
314.0194
319.0446
337.5204
390.9414
401.4455
405.2141
410.4895
412.3277
415.0728
415.9787
427.1584
439.1867
455.6940
460.6808
463.9733
464.0963
468.0952
469.3330
470.5019
477.9369
481.5476
483.7778
491.5253
506.5165
509.8057
512.1947
515.4962
517.7626
523.9419
680.1095
684.6029
688.1362
720.0918
721.6017
784.9228
787.5172
792.6820
795.1733
798.3273
840.4774
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-106.5725
-375.2954
-245.1194
460.7471
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-766.1051
-4135.6296
-2033.9677
-1040.7013
-679.4978
-2393.9712
Report data
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