GENERAL INFO
Title:
000109792
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85219
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 21 I 1 N 6 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:
-1413.65505614
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.9403
4.0237
-1.8742
12.7387
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-218.6962
-190.3164
-194.3190
-13.8605
5.3200
-3.3841
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1413.65527816
Eh
Zero-point correction
0.389542
Eh
Thermal correction to Energy
0.420936
Eh
Thermal correction to Enthalpy
0.421880
Eh
Thermal correction to Gibbs Free Energy
0.323451
Eh
Sum of electronic and zero-point Energies
-1413.265736
Eh
Sum of electronic and thermal Energies
-1413.234342
Eh
Sum of electronic and thermal Enthalpies
-1413.233398
Eh
Sum of electronic and thermal Free Energies
-1413.331827
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.0635
20.8456
31.7463
38.5817
43.1968
56.6065
57.9045
63.2645
79.3958
88.7621
95.9254
98.9714
104.7392
111.9931
123.3563
131.1080
141.5970
156.4741
163.6810
184.3217
189.0436
195.5613
198.5605
199.9142
223.8775
235.3638
245.2571
267.4987
268.4372
284.0724
285.3076
294.5524
313.7366
333.6521
364.8074
373.3182
415.8286
422.3726
436.2152
436.7193
479.5360
485.0334
492.3464
506.6975
515.1430
522.0554
533.6909
560.2772
586.6115
588.8897
600.1830
613.5668
653.0858
677.0068
695.6416
696.3725
709.2931
728.5807
759.3905
768.9912
774.8547
792.0179
795.3306
825.1135
849.8991
866.7485
898.6617
909.0766
915.6980
925.5972
933.1862
934.0665
943.5358
949.3460
972.2286
1019.4437
1022.5249
1052.4084
1060.8647
1079.0718
1083.7689
1091.3406
1110.8972
1121.7677
1151.9453
1153.1137
1161.8411
1171.5869
1189.6685
1196.7834
1211.8228
1221.3155
1230.8408
1256.2332
1267.4362
1291.9378
1298.0525
1309.5749
1338.9993
1343.7178
1350.5308
1365.4405
1375.2462
1384.7863
1388.1271
1394.6846
1398.6027
1407.7339
1420.6355
1436.8644
1444.2395
1462.1551
1465.6122
1468.9055
1471.0106
1474.7059
1475.7818
1477.3061
1480.8556
1483.4258
1494.3778
1516.8630
1525.1517
1529.4089
1544.5054
1582.6206
1610.9427
1614.4032
2152.8727
2972.2188
2992.2162
2993.8405
2999.7382
3009.4024
3030.6858
3065.2720
3071.6341
3084.3431
3089.3987
3092.0431
3095.6931
3104.2461
3114.7235
3120.1033
3132.2517
3175.5674
3179.3961
3186.4320
3207.6947
3392.1470
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
11.1835
-6.0936
-0.2349
12.7380
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-214.1643
-191.2103
-196.2749
-6.3492
2.6682
-0.1194
Report data
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