GENERAL INFO
Title:
/Cs1_Ta6 Optimization_and_Frequencies
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/861
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Serapian, Stefano
Formula:
Cs 1 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:
-7 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:
-1792.83021916
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
12.1823
-12.1823
-12.1823
21.1003
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-456.2227
-456.2227
-456.2227
-32.2768
-32.2768
32.2768
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1792.83021916
Eh
Zero-point correction
0.058995
Eh
Thermal correction to Energy
0.089651
Eh
Thermal correction to Enthalpy
0.090595
Eh
Thermal correction to Gibbs Free Energy
-0.001086
Eh
Sum of electronic and zero-point Energies
-1792.771224
Eh
Sum of electronic and thermal Energies
-1792.740568
Eh
Sum of electronic and thermal Enthalpies
-1792.739624
Eh
Sum of electronic and thermal Free Energies
-1792.831306
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-24.9270
-24.8857
46.5875
80.5184
90.5611
92.5739
92.6025
99.0546
99.0604
110.4431
110.4436
155.1759
155.8594
155.8604
157.1844
157.1846
159.3274
203.1812
203.1939
205.2485
209.2917
209.2927
209.8573
210.1984
210.1990
216.4531
217.8099
219.3294
219.3295
227.4467
229.0241
229.0256
309.5929
309.5979
315.0896
372.9398
372.9471
388.9846
388.9859
391.3606
397.0778
397.0943
406.7788
409.3189
430.1164
430.1226
460.1728
468.6693
469.3419
469.3455
474.6168
478.0354
478.0360
487.7092
489.6194
489.6246
509.3921
510.4917
510.4942
510.7268
513.4738
673.7793
673.7810
677.4030
712.8409
712.8433
796.3451
796.3461
800.7858
800.7874
801.4654
828.2513
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
12.4802
-12.4804
-12.4804
21.6165
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-457.8271
-457.8270
-457.8273
-34.8992
-34.8987
34.8988
Report data
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