GENERAL INFO
Title:
000109172
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85529
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 27 N 1 O 2
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:
-1020.21698047
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4987
0.8874
1.1523
1.5375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.8843
-135.2615
-145.7236
4.4551
-2.5831
0.7013
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1020.21687573
Eh
Zero-point correction
0.426509
Eh
Thermal correction to Energy
0.451853
Eh
Thermal correction to Enthalpy
0.452797
Eh
Thermal correction to Gibbs Free Energy
0.367994
Eh
Sum of electronic and zero-point Energies
-1019.790367
Eh
Sum of electronic and thermal Energies
-1019.765022
Eh
Sum of electronic and thermal Enthalpies
-1019.764078
Eh
Sum of electronic and thermal Free Energies
-1019.848882
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.0321
14.9347
24.8682
38.6972
49.7442
60.3018
70.6985
75.7564
98.2487
113.4549
122.2864
141.2858
154.4147
182.3028
192.6026
204.2204
224.5335
232.5465
243.8733
255.0564
265.2525
281.4538
291.5054
296.8073
321.4188
326.1290
353.2179
377.4886
385.9801
393.7334
411.8646
437.6601
459.3799
471.7546
494.2705
515.1595
540.5014
550.3801
578.2771
600.7388
649.7683
677.4928
679.1444
700.2785
753.1759
762.5886
769.0962
775.6916
805.4387
840.8538
859.8403
867.2749
871.9418
900.3243
918.9421
922.9647
934.0659
936.6921
939.2402
961.8785
964.0043
975.1599
985.1125
989.5153
992.7789
1007.8109
1026.2691
1037.6931
1041.9867
1046.5024
1067.2872
1099.3808
1113.8508
1117.7355
1122.8744
1135.5842
1145.7395
1152.1413
1157.4582
1172.7147
1178.1404
1199.9790
1202.0677
1223.3632
1231.0835
1233.8588
1256.7705
1268.8688
1269.6745
1278.4866
1288.9643
1295.1884
1331.5677
1335.1636
1341.1404
1364.9546
1375.2292
1377.2814
1378.7054
1383.4823
1394.8474
1422.8216
1430.7737
1451.4266
1454.3661
1459.1363
1465.3701
1468.2732
1471.4222
1472.7711
1474.2494
1480.5590
1481.7506
1494.9380
1563.7651
1596.4062
1621.0249
1661.6420
1673.0916
1693.4035
2928.0308
2947.8729
2955.5515
2963.0280
2966.5729
2975.8998
2979.3124
3000.4236
3003.2578
3025.7937
3030.9998
3057.8750
3060.0266
3064.0726
3069.3300
3076.5792
3077.8532
3080.8489
3086.5077
3097.1017
3100.0721
3119.1914
3130.3939
3143.2065
3148.8278
3161.1214
3180.7911
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5124
0.8198
1.1951
1.5372
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.6217
-135.5176
-145.7915
4.2152
-2.2273
1.3056
Report data
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