GENERAL INFO
Title:
000056502
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36433
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 23 N 1 O 3
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:
-940.772821596
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1742
0.0105
-1.7173
3.6090
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.3246
-122.9357
-122.5024
5.2036
-1.9892
5.2924
JOB
|
Energies
Energy
Value
Units
SCF Done:
-940.772758652
Eh
Zero-point correction
0.366179
Eh
Thermal correction to Energy
0.387446
Eh
Thermal correction to Enthalpy
0.388391
Eh
Thermal correction to Gibbs Free Energy
0.314102
Eh
Sum of electronic and zero-point Energies
-940.406580
Eh
Sum of electronic and thermal Energies
-940.385312
Eh
Sum of electronic and thermal Enthalpies
-940.384368
Eh
Sum of electronic and thermal Free Energies
-940.458657
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.6614
24.9431
38.2649
45.7240
53.7490
72.1240
75.7607
115.9973
142.2609
159.6277
165.3144
202.2718
211.0942
230.3497
243.7153
255.6574
276.8874
290.6320
335.4891
342.5966
350.5573
366.9063
380.5377
403.4367
406.4589
440.4405
447.0146
471.1673
481.1947
504.4532
520.7956
567.0635
613.5688
615.7894
638.8971
690.5681
705.0775
707.8022
741.8623
750.7192
781.2496
820.5935
837.7679
861.4120
897.3963
911.3571
920.2792
929.6279
929.9295
941.0958
982.2909
983.4339
985.4910
990.5907
999.8479
1001.6994
1008.1501
1027.7947
1028.5821
1033.1027
1058.8804
1067.3694
1086.4003
1089.2227
1125.1288
1131.7869
1142.1980
1148.0878
1159.1017
1170.4609
1184.9088
1202.3880
1207.1648
1251.3317
1262.0622
1270.3873
1275.1324
1303.9925
1310.5744
1312.4597
1337.9874
1347.4000
1353.4427
1358.0660
1376.1903
1382.2876
1387.8576
1427.5185
1431.6950
1433.8891
1452.4582
1453.3915
1462.7474
1466.0707
1467.9372
1476.9309
1480.5633
1480.9991
1483.4935
1587.6975
1592.9112
1609.6789
1661.1081
2816.2844
2828.3398
2861.4462
2982.8249
3007.9223
3008.4664
3015.5048
3020.8349
3033.8119
3039.2290
3067.5063
3076.3219
3079.0728
3085.2254
3098.2494
3100.7884
3122.1001
3133.1249
3147.9164
3160.2442
3176.0345
3201.9663
3427.2195
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2679
0.3086
-1.4981
3.6081
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.0975
-122.7933
-123.7924
4.4011
-2.0564
5.2766
Report data
This HTML file