GENERAL INFO
Title:
000065686
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38367
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 30 N 2 O 6
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:
-1415.31076754
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5752
5.0892
0.7605
7.5869
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-251.0666
-172.2914
-173.7441
31.9477
9.2524
-1.6278
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1415.31070231
Eh
Zero-point correction
0.495199
Eh
Thermal correction to Energy
0.523929
Eh
Thermal correction to Enthalpy
0.524873
Eh
Thermal correction to Gibbs Free Energy
0.432438
Eh
Sum of electronic and zero-point Energies
-1414.815503
Eh
Sum of electronic and thermal Energies
-1414.786773
Eh
Sum of electronic and thermal Enthalpies
-1414.785829
Eh
Sum of electronic and thermal Free Energies
-1414.878264
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.2230
18.8265
23.0844
28.1533
32.4433
38.4892
50.8189
65.5084
81.2945
92.0040
110.8631
117.0724
141.0919
152.0646
175.5971
179.7609
185.0113
215.0778
226.4935
233.3276
244.4296
244.8793
247.8327
279.6123
287.9105
304.8427
321.9967
328.2957
331.8311
363.0739
371.5869
379.4761
388.0638
399.7781
408.8260
453.2424
467.4548
469.7499
471.2898
497.2442
509.8963
544.0025
545.1393
563.9710
589.7520
594.1726
605.9638
614.2690
627.3742
669.8891
696.3030
733.2176
746.8631
760.9332
768.0804
798.9832
799.5314
802.7971
808.3479
818.1713
826.6946
841.8010
843.4973
860.2816
863.3332
896.1239
898.3011
910.0408
939.5285
998.5227
999.8438
1004.1685
1015.2593
1025.9324
1027.1176
1036.5609
1047.0466
1050.8578
1052.0259
1055.6887
1057.7389
1064.7593
1074.3118
1084.4827
1091.0635
1094.0564
1106.7285
1109.2457
1126.1905
1133.3862
1137.8954
1152.0982
1155.9594
1163.8038
1190.5755
1191.5751
1209.0876
1216.3417
1226.4046
1239.1092
1257.9911
1263.9271
1269.7671
1273.0339
1284.5267
1291.8896
1292.9558
1294.7916
1296.5852
1319.1209
1323.3265
1334.2271
1336.6304
1348.0659
1352.1152
1359.5369
1365.1645
1369.3977
1370.5433
1371.5628
1376.5402
1393.0447
1397.9525
1403.6823
1430.9426
1442.1353
1443.3382
1446.9274
1449.1154
1449.7223
1451.8430
1454.4145
1458.0267
1460.7217
1461.3466
1468.9699
1475.5377
1481.2048
1486.8219
1492.7717
1548.6950
1592.3292
1617.5939
1690.3792
2863.3336
2875.6503
2880.0032
2883.3614
2899.3038
2924.1284
2941.2094
2955.1792
2956.6216
2960.1191
2961.0638
2997.5360
3007.9217
3019.3137
3027.6846
3029.9896
3033.8353
3035.1479
3045.3843
3058.4712
3075.1787
3082.4119
3084.7911
3086.5619
3087.5646
3101.4446
3107.2547
3173.0883
3196.4993
3211.4100
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3894
5.2775
0.8150
7.5869
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-250.5915
-175.6047
-173.2528
35.8984
8.2055
-0.8196
Report data
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