GENERAL INFO
Title:
000114750
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90073
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 23 N 7 O 5
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:
-1419.32275447
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1908
2.7669
-2.4756
4.3109
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.4670
-222.3145
-162.2224
-2.4769
7.9232
-3.6865
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1419.32270727
Eh
Zero-point correction
0.413038
Eh
Thermal correction to Energy
0.440488
Eh
Thermal correction to Enthalpy
0.441432
Eh
Thermal correction to Gibbs Free Energy
0.350954
Eh
Sum of electronic and zero-point Energies
-1418.909669
Eh
Sum of electronic and thermal Energies
-1418.882219
Eh
Sum of electronic and thermal Enthalpies
-1418.881275
Eh
Sum of electronic and thermal Free Energies
-1418.971753
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.3185
14.3760
26.0696
31.1485
39.1764
46.9417
64.6657
72.5543
89.7599
95.5921
100.9119
104.4103
110.3513
131.8260
135.7436
158.3684
173.5384
181.0333
200.0711
219.2600
237.7344
252.6375
271.0246
293.8470
305.5162
320.6562
335.8000
341.8600
356.7468
379.4177
387.9502
424.3844
458.1705
476.2143
489.3001
517.8492
546.2907
557.2702
571.5870
594.4149
599.6845
625.3272
631.0023
652.8870
654.5818
655.5601
669.5962
672.4365
678.7041
683.2761
720.6108
726.3813
755.0657
777.2700
779.6439
804.9091
813.2385
831.6313
848.9529
852.0039
865.4405
881.4067
888.1746
899.2348
913.4577
925.1225
936.2974
952.4265
968.0171
984.4046
992.3448
1003.0236
1046.7268
1074.2784
1087.2102
1091.1361
1101.9547
1102.5184
1114.2338
1115.0761
1121.3319
1130.2990
1135.6586
1173.4887
1174.2511
1179.2585
1186.9769
1215.5011
1219.0846
1221.2130
1232.3638
1243.6982
1250.5930
1260.9738
1271.4345
1295.7015
1296.8568
1313.8617
1316.8912
1323.8209
1325.3340
1332.3055
1349.3875
1351.3930
1354.1376
1361.9321
1374.3029
1393.2380
1400.3914
1418.8165
1433.4474
1439.2492
1446.4771
1454.6897
1460.4249
1472.9363
1473.8810
1480.4437
1482.5196
1484.4933
1553.7853
1562.7513
1592.6729
1600.6493
1607.8968
1647.1385
1662.9648
2969.2831
2995.0320
3012.6224
3015.6145
3020.0713
3027.3789
3031.6123
3032.9912
3043.5904
3061.6366
3073.8999
3101.1992
3105.7544
3112.0232
3115.4776
3145.6671
3219.3985
3239.4319
3355.4926
3363.5783
3504.2562
3567.7091
3610.1201
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2861
-2.6705
3.3726
4.3113
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-202.9280
-205.6850
-159.6351
17.8313
-6.3329
3.4940
Report data
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