GENERAL INFO
Title:
/metastable1h2o_with_cesium NB10_Cs_C2_CDOWN_freq
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9395
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Segado, Mireia
Formula:
H 2 Cs 6 Nb 10 O 29
Calculation type:
Single point Structure
Method(s):
RPBE1PBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
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:
-2874.33229960
Eh
Zero-point correction
0.124967
Eh
Thermal correction to Energy
0.185814
Eh
Thermal correction to Enthalpy
0.186758
Eh
Thermal correction to Gibbs Free Energy
0.019637
Eh
Sum of electronic and zero-point Energies
-2874.207332
Eh
Sum of electronic and thermal Energies
-2874.146486
Eh
Sum of electronic and thermal Enthalpies
-2874.145542
Eh
Sum of electronic and thermal Free Energies
-2874.312662
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.5013
14.6657
16.9586
19.0260
19.3658
20.8561
22.3109
26.2074
27.3727
37.0104
40.9017
47.0090
57.9658
62.4234
63.9115
65.8074
67.0732
70.3098
72.6960
82.9653
89.8452
98.6254
109.5639
116.4508
118.6975
123.1995
128.7432
140.5160
144.2459
148.8936
150.7001
157.0672
158.4287
165.1868
167.4845
169.4756
169.9437
172.5051
175.2076
175.9495
180.2054
181.1386
182.2864
188.8014
192.7588
196.1032
197.9431
202.0797
204.1865
207.2014
209.9295
216.2258
217.1275
223.8881
226.7019
228.3030
230.8874
232.9736
235.7599
236.8896
245.3447
253.8759
259.0807
261.7675
271.8690
289.5101
297.9312
300.7344
312.9463
327.3479
337.6794
340.7793
347.6431
352.7087
357.1769
377.2620
381.6620
391.6638
393.6519
399.9386
408.7516
410.4619
418.4901
419.8375
429.9772
431.5265
439.2579
446.4999
452.0964
455.7876
465.8785
470.0587
480.7213
487.2403
491.0645
494.3866
496.1710
500.3358
501.6852
510.3047
513.1646
517.5033
523.4701
531.6846
537.1291
538.1723
543.1998
560.2890
567.9372
573.8356
594.9186
606.4182
609.9133
648.2145
690.6175
706.1047
730.9400
745.2396
768.4053
784.1419
790.1610
794.8380
812.4973
823.7743
884.6763
893.4742
896.5823
903.2852
907.4889
909.4244
916.2845
928.6750
940.3074
3745.5424
3791.4093
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.8848
5.7459
-2.2264
7.8634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-284.3289
-484.7734
-377.1499
118.8818
170.9681
-10.2411
Report data
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