GENERAL INFO
Title:
/positionsp1p2p3 NB10_Rb_opt_freq_pos1_ra
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9386
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Segado, Mireia
Formula:
Nb 10 O 28 Rb 1
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:
-5 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:
-2701.43091856
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3543
-5.6029
-17.0729
19.4155
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-605.6813
-730.4464
-480.9416
11.5832
15.7918
26.3874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2701.43091856
Eh
Zero-point correction
0.097935
Eh
Thermal correction to Energy
0.143939
Eh
Thermal correction to Enthalpy
0.144883
Eh
Thermal correction to Gibbs Free Energy
0.024436
Eh
Sum of electronic and zero-point Energies
-2701.332984
Eh
Sum of electronic and thermal Energies
-2701.286980
Eh
Sum of electronic and thermal Enthalpies
-2701.286035
Eh
Sum of electronic and thermal Free Energies
-2701.406483
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.8509
35.6878
44.6418
79.2853
88.2640
93.3928
108.2032
112.3439
123.3769
126.9132
129.9653
138.0766
147.7833
152.2642
153.8361
156.4590
158.5852
164.2334
167.1375
168.9214
171.5541
172.3114
174.2176
176.5709
179.7520
181.6698
183.9831
187.6451
189.6946
191.7770
195.0611
196.0012
202.5044
204.8613
211.1841
213.0011
218.0959
220.0940
222.4444
224.7527
225.1025
227.2612
231.6561
241.0467
244.7986
251.2192
254.9278
260.5506
270.3245
291.3536
302.4126
310.2075
319.1944
338.4578
344.1804
349.3904
362.0419
369.4959
376.1413
388.3370
390.9270
396.1643
402.1253
409.1680
413.2723
418.8093
425.6640
433.5587
440.4261
449.4596
458.7995
463.5264
483.4126
484.8826
488.7897
490.1050
494.2273
499.8148
500.3107
503.3784
507.0010
507.3574
519.4462
525.0049
527.1411
532.6247
534.0517
539.0823
542.8324
549.8923
561.8917
580.3779
596.1300
651.2213
696.1466
699.0014
725.1783
729.7129
752.4066
775.1697
788.9528
791.2821
800.5409
892.0786
894.5560
899.1474
900.1542
902.5803
905.4594
922.3444
936.3467
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3543
-5.6029
-17.0729
19.4155
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-605.6814
-730.4464
-480.9417
11.5832
15.7918
26.3874
Report data
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