GENERAL INFO
Title:
000056551
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36446
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 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:
-1131.03558883
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3691
0.5153
-3.1778
3.4983
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.1591
-150.7667
-143.4272
-0.2662
-0.0074
3.0339
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1131.03546235
Eh
Zero-point correction
0.398174
Eh
Thermal correction to Energy
0.420085
Eh
Thermal correction to Enthalpy
0.421029
Eh
Thermal correction to Gibbs Free Energy
0.344365
Eh
Sum of electronic and zero-point Energies
-1130.637288
Eh
Sum of electronic and thermal Energies
-1130.615378
Eh
Sum of electronic and thermal Enthalpies
-1130.614433
Eh
Sum of electronic and thermal Free Energies
-1130.691097
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-31.5308
12.6474
15.4086
30.3866
37.9808
54.6554
66.2547
69.4986
100.0745
136.0023
154.2459
186.9545
202.2362
224.5366
233.4281
263.0420
276.3295
284.6342
326.0239
327.5310
355.1048
365.1714
381.4659
387.1847
402.9583
406.5325
460.8729
465.1126
510.9893
514.3663
558.5766
571.3147
598.8525
607.8054
616.0454
616.8698
649.2834
664.8812
694.7602
703.5376
709.7152
710.6588
753.5787
765.3515
778.3985
797.0926
803.5423
812.0052
820.8122
856.5869
861.9509
863.2295
871.9679
878.9905
901.2224
917.5813
940.4381
951.8082
958.4147
965.6363
971.0645
982.1824
986.4298
990.2783
990.5840
992.1524
997.0270
1000.4197
1009.0836
1024.0722
1028.7442
1031.1415
1048.0375
1064.0209
1082.6536
1094.2446
1123.1887
1141.2805
1168.7915
1171.2813
1172.5334
1175.3125
1181.9300
1185.5231
1190.8439
1192.0057
1195.8630
1199.9383
1206.5004
1232.6457
1262.2217
1286.7475
1301.0919
1302.2405
1312.7456
1316.8496
1317.1453
1318.8797
1334.7343
1346.3371
1368.1513
1378.8576
1381.9912
1432.2178
1435.2648
1459.1127
1460.5392
1467.2958
1469.7303
1476.7218
1479.3687
1482.9355
1589.4445
1593.2428
1596.7327
1607.3497
1613.7099
1642.2931
2989.1492
2992.5863
2997.0701
3013.6006
3014.7266
3047.3411
3049.8831
3057.4244
3076.6102
3080.6727
3087.7540
3122.7716
3123.1231
3123.1674
3133.9032
3134.3009
3147.6406
3150.7765
3159.3923
3161.6131
3172.7925
3173.0121
3452.7357
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8820
-1.9147
-2.2425
3.4981
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.0890
-143.0925
-150.3289
-2.4796
-0.7027
3.3571
Report data
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