GENERAL INFO
Title:
000058337
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35475
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 33 N 1 O 1
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:
-1024.78468356
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9889
-0.6241
-0.3735
1.2276
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.2567
-146.8242
-147.5255
-2.2276
-3.8279
2.3482
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1024.78464340
Eh
Zero-point correction
0.503936
Eh
Thermal correction to Energy
0.531159
Eh
Thermal correction to Enthalpy
0.532103
Eh
Thermal correction to Gibbs Free Energy
0.439179
Eh
Sum of electronic and zero-point Energies
-1024.280708
Eh
Sum of electronic and thermal Energies
-1024.253484
Eh
Sum of electronic and thermal Enthalpies
-1024.252540
Eh
Sum of electronic and thermal Free Energies
-1024.345464
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.3151
13.8614
16.6530
23.3436
28.5429
36.5273
44.1465
52.2672
58.5985
62.1438
72.4338
101.3607
104.0472
115.3472
150.9647
166.8252
174.7100
178.4364
208.6563
215.1298
226.3088
228.6269
253.0809
268.7692
287.3570
295.8111
318.2293
358.9110
400.3772
401.8784
403.8671
438.0975
449.4729
466.7321
496.8239
508.4925
565.9521
605.5727
615.5808
616.5393
651.6107
704.8190
705.3320
730.2564
733.4443
741.8272
768.5717
788.8374
793.6857
801.4377
826.7299
837.0635
854.7564
859.5603
861.2146
898.2043
899.2826
920.2555
925.5412
928.5166
935.6872
944.9788
977.3334
984.0188
990.0651
990.7239
996.0556
999.3219
1002.5835
1016.2779
1023.4802
1026.5263
1029.0736
1057.9772
1063.4126
1075.5973
1079.2447
1081.4172
1083.4145
1097.0360
1103.2908
1112.2319
1130.9690
1163.5215
1169.8256
1171.7882
1180.0104
1184.2401
1189.0425
1191.4262
1208.9509
1214.4745
1234.3292
1238.3877
1263.8176
1267.9673
1268.3493
1279.4637
1280.2027
1282.7637
1284.8555
1296.4396
1301.9818
1317.6799
1333.3197
1339.4780
1342.4176
1344.4758
1368.9919
1373.1575
1381.8796
1385.5350
1389.3586
1390.4879
1392.1520
1433.5663
1442.3993
1463.6324
1465.0749
1468.8440
1470.5784
1473.9383
1476.5132
1476.9706
1478.3497
1480.3827
1481.1579
1481.5264
1485.7390
1489.0513
1490.3117
1591.3568
1595.1575
1610.4638
1614.5430
2841.3292
2850.5876
2900.4260
2904.8338
2934.4496
2961.2921
2962.1660
2972.2894
2972.6347
2975.0445
2976.4535
3002.4773
3004.3492
3010.5822
3014.1089
3019.4683
3042.2456
3046.3249
3055.8713
3069.4780
3070.1732
3071.1582
3071.2674
3111.0682
3118.6479
3124.8684
3126.8617
3136.5446
3140.2195
3147.9383
3157.4926
3163.1924
3177.5268
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9862
0.1896
0.7057
1.2274
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.5950
-149.1595
-145.3149
-2.8807
-3.5525
1.5041
Report data
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