GENERAL INFO
Title:
000108666
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85837
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 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:
-1016.89040716
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8846
-0.4499
-0.7880
3.9892
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.1272
-128.8633
-134.2861
-2.6477
0.9630
-5.8486
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1016.89036464
Eh
Zero-point correction
0.377669
Eh
Thermal correction to Energy
0.400566
Eh
Thermal correction to Enthalpy
0.401510
Eh
Thermal correction to Gibbs Free Energy
0.321713
Eh
Sum of electronic and zero-point Energies
-1016.512696
Eh
Sum of electronic and thermal Energies
-1016.489799
Eh
Sum of electronic and thermal Enthalpies
-1016.488854
Eh
Sum of electronic and thermal Free Energies
-1016.568652
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.9354
22.2598
25.2476
28.9890
30.3586
47.4801
60.6003
72.7217
97.6885
119.8067
148.9935
190.2941
206.0102
217.6973
231.0178
238.0689
251.3399
270.4975
280.0439
303.5334
313.2448
339.7676
352.3585
371.2827
402.3102
403.0984
403.5607
413.0196
427.9856
473.7555
502.8835
526.8705
551.3843
606.5505
615.1534
616.7754
659.8666
696.2762
703.1822
706.6672
728.3160
739.7828
760.4029
784.3241
807.7871
851.0274
853.8654
860.1352
889.1239
899.8708
925.2925
936.3972
954.3298
980.6448
983.0903
984.9140
989.2633
991.1166
997.6924
998.4418
1011.0786
1029.0914
1029.8560
1033.8113
1037.0975
1071.2507
1081.7857
1085.8101
1092.1478
1102.0156
1130.9261
1138.2668
1154.9432
1167.2121
1170.5150
1171.7959
1180.3684
1191.0665
1195.3636
1208.3280
1257.3094
1269.9583
1290.9348
1309.5654
1320.3235
1334.2306
1348.2272
1359.7174
1374.7087
1378.6770
1383.5526
1418.0579
1431.8759
1435.1042
1438.9081
1451.4704
1464.1669
1465.1781
1468.2361
1476.4298
1477.7932
1479.2564
1480.3351
1486.7915
1589.5689
1593.8565
1606.6358
1612.0476
1647.3349
2850.7819
2851.4733
2870.0415
2995.2238
3018.6018
3021.6125
3025.4695
3034.3330
3054.2403
3077.5034
3081.7188
3098.2706
3122.2589
3122.5222
3131.5427
3135.3408
3143.5779
3151.5878
3156.9372
3165.8360
3168.9500
3181.1846
3527.9959
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8491
0.5376
0.8977
3.9888
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.6516
-127.9554
-135.3585
2.3723
-1.0141
-5.1788
Report data
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