GENERAL INFO
Title:
000118762
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90255
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 27 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:
-945.113800091
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5076
-0.0628
-0.1597
1.5174
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.8236
-139.5013
-134.7789
-6.6422
6.7874
-6.7285
JOB
|
Energies
Energy
Value
Units
SCF Done:
-945.113767883
Eh
Zero-point correction
0.424967
Eh
Thermal correction to Energy
0.449089
Eh
Thermal correction to Enthalpy
0.450034
Eh
Thermal correction to Gibbs Free Energy
0.366875
Eh
Sum of electronic and zero-point Energies
-944.688801
Eh
Sum of electronic and thermal Energies
-944.664678
Eh
Sum of electronic and thermal Enthalpies
-944.663734
Eh
Sum of electronic and thermal Free Energies
-944.746893
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.3314
16.7281
33.2576
34.6886
41.6523
43.4158
59.6146
81.2629
88.3103
95.2898
112.7645
126.3518
133.3323
145.6457
173.4625
187.6064
213.1241
227.4899
231.7652
252.7473
283.8901
306.1425
327.4199
349.3651
359.6361
389.1977
410.4402
419.0796
446.3403
464.5217
482.2226
522.0055
530.3278
556.0463
612.8814
628.3409
637.0827
726.0623
727.0049
738.7645
754.7299
762.7103
768.8295
792.3022
823.3417
824.2269
829.9737
835.8712
838.4226
844.6205
869.0146
896.3525
897.0205
902.9237
946.5369
951.4279
952.7152
968.8543
977.5152
978.0852
986.5739
998.7425
999.4810
1004.7785
1044.8056
1052.9353
1067.2137
1076.3144
1110.1114
1112.6026
1122.3441
1136.1142
1140.9014
1160.3381
1171.8610
1194.4880
1196.1571
1216.4212
1225.6459
1230.4572
1240.3220
1252.6728
1255.1044
1282.5727
1286.3968
1287.6129
1298.7977
1300.8067
1306.9065
1310.2068
1337.5181
1347.1916
1352.9624
1369.2177
1377.4265
1389.2305
1392.6506
1397.5026
1414.2418
1428.5955
1463.7959
1465.1592
1472.4242
1473.4897
1477.5811
1479.2591
1481.2025
1482.4935
1488.1277
1488.4226
1491.8816
1505.3394
1562.4746
1567.5559
1588.2271
1620.4996
1625.0577
2938.9224
2950.2180
2952.0919
2965.4282
2969.2014
2972.0141
2977.2116
2979.2396
2991.3966
3005.1896
3009.4378
3011.6407
3025.7626
3046.8661
3053.6201
3068.6730
3071.3469
3081.8042
3084.6484
3111.4912
3118.0947
3122.6910
3136.8887
3148.0673
3158.1598
3166.2150
3169.3749
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5073
-0.0069
-0.1734
1.5172
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.4150
-132.5055
-142.0595
-8.8200
-2.4127
5.1684
Report data
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