GENERAL INFO
Title:
000065747
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38355
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 28 N 2 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:
-1339.03392583
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6926
4.6813
0.4092
4.7499
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-197.1945
-147.9486
-175.3588
-3.4594
0.5706
2.2173
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1339.03395257
Eh
Zero-point correction
0.470728
Eh
Thermal correction to Energy
0.497306
Eh
Thermal correction to Enthalpy
0.498250
Eh
Thermal correction to Gibbs Free Energy
0.414189
Eh
Sum of electronic and zero-point Energies
-1338.563225
Eh
Sum of electronic and thermal Energies
-1338.536647
Eh
Sum of electronic and thermal Enthalpies
-1338.535703
Eh
Sum of electronic and thermal Free Energies
-1338.619763
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8064
23.8300
43.5625
52.4746
73.7220
75.2297
96.4643
99.5318
109.9615
133.5766
139.3606
151.8178
157.7908
175.8809
187.4647
193.2582
218.8112
234.4816
238.8905
243.1281
257.9312
269.2965
294.4454
312.6909
319.5459
327.9389
371.6989
373.7412
384.4162
392.3510
430.3393
440.3917
446.9532
461.2079
462.6260
469.4994
485.2304
487.3188
499.8375
514.2966
545.7504
557.2198
575.0411
578.1107
605.8371
621.6145
636.7823
650.2313
670.3703
691.5475
712.8623
738.5533
745.4074
755.8366
767.9447
804.0644
811.9150
820.8530
852.8057
871.5811
892.3733
907.8955
916.9552
926.2800
941.4513
946.3971
965.0141
984.0746
994.6362
1000.6055
1015.0922
1015.7449
1030.7860
1038.0933
1046.3313
1057.9498
1065.1478
1080.8550
1101.1829
1104.9815
1112.2964
1113.7411
1119.7553
1124.1099
1129.0782
1148.9574
1150.5436
1159.4604
1165.3888
1169.3529
1196.6707
1198.4481
1215.4289
1224.5815
1226.0872
1235.3548
1241.6213
1255.0422
1256.4366
1261.7849
1265.3789
1280.7042
1286.0574
1293.6383
1305.7538
1308.0746
1313.3810
1322.3158
1329.3733
1332.8999
1341.3643
1352.7241
1359.0449
1368.2841
1374.9143
1380.3115
1393.4671
1395.3701
1396.3530
1433.5143
1438.9744
1439.8470
1444.5097
1457.5045
1463.6350
1464.0906
1465.3003
1472.9322
1476.0842
1477.4681
1481.5896
1484.2901
1493.8671
1579.9514
1606.0602
1638.8030
1651.8157
2798.2231
2855.6788
2870.7276
2939.8329
2947.9279
2951.9382
2968.7783
2972.2100
2974.7293
2984.7192
2990.8060
2994.2800
3018.7208
3020.8051
3022.0638
3023.7668
3031.0068
3034.7816
3050.5531
3065.7924
3106.6339
3118.4554
3135.6174
3151.2266
3169.1498
3498.2477
3530.9674
3608.1931
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7207
4.6909
0.1914
4.7498
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-197.3256
-148.5392
-175.5145
-3.0767
0.8689
0.9381
Report data
This HTML file