GENERAL INFO
Title:
000054262
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34934
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 29 N 3 O 7
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:
-1468.60768740
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6126
4.4447
2.3170
5.2654
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.0534
-183.1927
-177.3125
-18.6948
-7.4326
15.5592
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1468.60763630
Eh
Zero-point correction
0.481396
Eh
Thermal correction to Energy
0.511303
Eh
Thermal correction to Enthalpy
0.512248
Eh
Thermal correction to Gibbs Free Energy
0.419988
Eh
Sum of electronic and zero-point Energies
-1468.126240
Eh
Sum of electronic and thermal Energies
-1468.096333
Eh
Sum of electronic and thermal Enthalpies
-1468.095389
Eh
Sum of electronic and thermal Free Energies
-1468.187648
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.6079
24.3702
30.3195
43.0274
46.2472
55.4449
66.6220
74.1850
87.3935
96.7107
99.1685
124.3356
132.3304
149.2084
152.5254
164.9462
174.6552
185.8104
189.6967
210.5472
227.8364
230.1510
235.7052
253.8243
266.6579
277.9013
310.6091
322.7433
323.3420
347.9286
350.1803
361.5875
387.8798
392.1336
411.9291
417.4585
438.9259
441.4682
464.5745
471.1654
477.7769
494.0262
500.6322
520.9729
533.6333
554.4266
567.1863
575.9488
581.6375
596.3575
623.1765
626.8267
640.6583
672.4626
695.7060
708.7529
750.6680
757.1349
773.1888
778.9845
799.2220
809.4090
824.0942
833.9440
839.5535
848.2159
857.4775
863.0132
878.0345
890.8320
903.8290
921.4063
927.1015
936.2438
948.5968
960.3799
970.1243
986.1954
1001.5629
1010.9742
1011.9935
1018.0094
1038.2370
1042.4507
1047.7645
1074.9193
1084.8979
1091.0823
1098.3283
1111.5458
1115.2042
1136.2765
1167.7570
1174.5174
1175.5327
1177.3993
1197.6985
1203.8200
1217.6844
1228.7800
1236.7226
1242.2542
1251.4518
1265.6191
1279.0618
1282.0711
1289.8028
1294.6243
1296.6566
1307.2469
1314.3282
1324.6513
1332.3670
1343.2137
1345.1126
1347.9383
1352.7548
1363.4893
1370.9476
1380.3575
1383.3940
1394.1283
1397.1243
1408.8012
1433.3588
1441.3707
1447.0892
1450.4376
1462.8068
1465.1339
1470.1722
1472.8926
1478.9199
1497.9181
1498.8694
1548.7642
1561.8703
1588.0859
1608.8384
1626.6410
1634.7453
1662.6912
2943.0342
2948.7584
2963.7765
2969.1569
2972.6191
2977.9896
2985.8632
2992.6811
3005.2161
3010.3923
3011.6930
3024.5556
3035.2785
3038.0309
3055.2713
3058.9184
3063.7188
3068.7501
3071.6423
3083.9607
3137.8259
3156.5971
3181.9146
3234.5628
3316.0025
3353.3588
3409.6244
3536.7513
3631.5063
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0699
-4.1138
1.1752
5.2658
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-187.3484
-163.3317
-185.6041
-15.2493
-1.3566
-14.1114
Report data
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