GENERAL INFO
Title:
/G09/G09_P303/Product Product
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/10171
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Petrus, Enric
Formula:
C20H20N6O12U2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
303.50000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Pyridine
Eps= 12.978000
Eps(inf)= 2.278590
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2959.73691550
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0052
0.0029
2.4375
2.4375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-345.1263
-194.5157
-276.9793
-105.4977
0.1426
0.0705
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2959.73691550
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.3328
22.0403
24.2175
28.9500
30.0466
31.7223
32.4246
34.6025
37.6800
40.4072
48.1275
52.9484
53.1782
55.4718
63.4124
65.8138
77.2813
84.5033
111.4277
116.6185
121.7152
123.7018
124.3914
126.9889
133.7698
134.1594
137.1579
145.0614
147.0030
148.6536
154.2428
155.1053
168.3275
179.3297
181.1934
192.4806
197.7326
198.2541
199.7245
208.0572
216.5553
244.1930
250.7485
252.9293
262.3958
281.0269
308.0072
396.0450
396.2297
397.8301
397.8674
421.1684
425.8460
440.6591
441.5321
441.8837
441.9829
638.6022
638.7413
640.6131
640.6571
663.0968
663.1216
663.3880
663.4011
701.3850
701.4201
708.1819
708.3417
712.7154
712.8380
741.1437
741.3098
768.7018
768.7893
772.4076
772.5004
811.9655
812.2816
857.5427
864.1627
891.2476
891.3636
898.3406
898.5649
922.8939
924.4978
930.0019
972.0387
972.2168
975.0101
975.1445
1006.1622
1006.3256
1010.2956
1010.4368
1027.2674
1027.2784
1030.1743
1030.3721
1032.0828
1032.5763
1033.8344
1033.9327
1050.7768
1050.8319
1051.4120
1051.4746
1069.6469
1069.7409
1091.9962
1092.0818
1093.8263
1094.1652
1096.3862
1096.4655
1097.5704
1097.6457
1174.2596
1174.3076
1175.8212
1175.8580
1242.6002
1242.7731
1245.5792
1246.5089
1305.7626
1305.7669
1306.4701
1306.4944
1321.7899
1321.9854
1396.9367
1397.0565
1399.2602
1399.3094
1482.5755
1482.6148
1483.8813
1483.9380
1528.3191
1528.4397
1529.4348
1529.5517
1547.2659
1549.3168
1625.2149
1625.3067
1625.4436
1625.5813
1653.5944
1653.8598
1653.8726
1654.2705
3210.0687
3210.0868
3211.3368
3211.3387
3219.0945
3219.1381
3221.6080
3221.6261
3223.9521
3223.9749
3226.3855
3226.3901
3231.2451
3231.2756
3233.7025
3233.7233
3235.6557
3235.6878
3238.3972
3238.4285
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0052
0.0029
2.4375
2.4375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-345.1263
-194.5157
-276.9793
-105.4977
0.1426
0.0705
Report data
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