GENERAL INFO
Title:
000064843
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38851
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 19 I 3 N 2 O 4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1216.71870490
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9964
2.6100
-3.2442
4.6177
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.5749
-223.4868
-207.5809
-6.8235
-6.1798
-4.3756
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1216.71877392
Eh
Zero-point correction
0.349393
Eh
Thermal correction to Energy
0.379840
Eh
Thermal correction to Enthalpy
0.380785
Eh
Thermal correction to Gibbs Free Energy
0.279457
Eh
Sum of electronic and zero-point Energies
-1216.369381
Eh
Sum of electronic and thermal Energies
-1216.338933
Eh
Sum of electronic and thermal Enthalpies
-1216.337989
Eh
Sum of electronic and thermal Free Energies
-1216.439317
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-3.5195
10.4130
13.3966
19.4510
24.3114
27.4191
42.4860
45.1629
58.7021
67.4931
71.1313
81.2380
83.3550
90.0006
93.0692
108.9050
109.8451
115.5295
123.5868
134.9669
149.8837
161.6948
183.2648
192.8189
206.1854
219.8889
229.3335
253.2120
291.5145
310.1036
340.9629
363.5940
370.0337
375.4422
389.3034
408.2808
424.8365
450.0965
468.1132
471.8863
504.1589
506.4070
525.4119
532.6197
547.2092
584.1777
589.9455
620.9232
633.7334
639.4737
661.7364
663.6433
695.3926
702.3892
724.2453
737.5553
749.0532
772.0065
776.6014
791.4556
826.1221
836.6355
854.8062
866.5541
876.6077
891.8641
912.7419
950.1918
979.2021
989.7124
991.5884
1003.5534
1008.7485
1016.2392
1019.7745
1032.3790
1077.3156
1083.9370
1097.6093
1119.5408
1130.0852
1153.4556
1154.8863
1192.8471
1220.7563
1222.2821
1236.4673
1239.0502
1258.1141
1267.2034
1279.2131
1288.5090
1302.1367
1313.4214
1319.8935
1362.0896
1366.1294
1366.7449
1378.0298
1378.8938
1388.4197
1401.8230
1410.0959
1439.2825
1445.4322
1450.1121
1469.5051
1470.3090
1476.7181
1481.7015
1495.9738
1501.6148
1509.1509
1529.0409
1593.0995
1608.2987
1609.8938
1625.3365
1666.9133
2992.2625
2992.8427
2999.3372
3011.1181
3014.6994
3044.5218
3073.5739
3074.6847
3080.0932
3088.7719
3108.5233
3113.7019
3126.7644
3130.2060
3137.0063
3181.3460
3193.2492
3510.7715
3515.0157
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7460
3.4563
2.5189
4.6194
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-216.2648
-223.7164
-210.1340
1.8020
-10.1603
7.0722
Report data
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