GENERAL INFO
Title:
/Cs8_Ta6 Refreq
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/874
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Serapian, Stefano
Formula:
Cs 8 O 19 Ta 6
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:
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:
-1933.68759421
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0748
0.0745
-0.0749
0.1295
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-308.0791
-308.0809
-308.0749
-0.0276
0.0305
-0.0294
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1933.68759421
Eh
Zero-point correction
0.065475
Eh
Thermal correction to Energy
0.113587
Eh
Thermal correction to Enthalpy
0.114531
Eh
Thermal correction to Gibbs Free Energy
-0.030650
Eh
Sum of electronic and zero-point Energies
-1933.622120
Eh
Sum of electronic and thermal Energies
-1933.574008
Eh
Sum of electronic and thermal Enthalpies
-1933.573063
Eh
Sum of electronic and thermal Free Energies
-1933.718244
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.2836
27.2859
27.2868
27.6049
27.6058
28.1622
28.1635
28.1642
28.7695
28.7731
32.6580
32.6734
32.6777
50.6803
50.6853
50.6948
65.1650
65.1695
65.1727
68.4868
70.4803
75.2043
75.2312
75.2357
112.5265
112.5470
126.0171
126.0551
126.0663
162.3839
162.4376
162.6340
174.3679
174.5085
174.5952
195.5966
195.6460
195.7471
200.1401
200.1815
200.2071
203.7866
203.7878
203.7911
213.2796
213.2800
213.2824
217.1203
237.5627
237.5646
237.5692
288.8695
288.8706
358.0338
358.1278
358.2106
405.1613
405.1856
405.2372
427.6295
427.6335
427.6559
452.7940
452.7985
466.5482
477.8620
477.8944
477.9075
501.1859
501.1921
501.2072
511.4752
511.6410
511.6419
511.7199
525.3814
525.3835
525.3882
526.9958
527.1201
527.2049
549.4603
692.8865
692.9287
692.9717
727.8278
727.8303
810.6279
810.6393
816.3567
816.4392
816.4475
849.6226
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
0.0004
0.0001
0.0004
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-308.0808
-308.0818
-308.0825
-0.0005
0.0008
-0.0015
Report data
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