GENERAL INFO
Title:
000056568
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36381
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 23 N 3 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:
-937.005707137
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5880
-0.9064
-1.4832
2.3544
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.4046
-131.7483
-124.7640
4.8225
-0.0347
4.9186
JOB
|
Energies
Energy
Value
Units
SCF Done:
-937.005627098
Eh
Zero-point correction
0.367853
Eh
Thermal correction to Energy
0.388884
Eh
Thermal correction to Enthalpy
0.389828
Eh
Thermal correction to Gibbs Free Energy
0.316503
Eh
Sum of electronic and zero-point Energies
-936.637774
Eh
Sum of electronic and thermal Energies
-936.616743
Eh
Sum of electronic and thermal Enthalpies
-936.615799
Eh
Sum of electronic and thermal Free Energies
-936.689124
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-2.3306
23.4790
28.1414
38.2019
48.6703
61.6793
77.5739
90.4798
97.4596
131.4174
158.2554
185.8156
204.7333
212.8788
228.6560
236.8758
251.0971
266.6821
282.6525
301.1911
318.1827
335.0904
338.9251
394.2109
402.4413
404.0000
445.4404
469.3503
482.2270
502.2028
527.7843
597.9200
615.2843
642.9807
650.5873
691.7821
697.5615
705.4190
725.2534
757.4918
769.7947
778.2734
795.8392
799.1839
819.6096
851.9371
911.7631
921.9565
935.4490
950.8119
977.2171
989.8497
990.2602
997.8205
1023.9493
1027.4212
1044.2730
1070.6410
1075.9596
1079.1935
1081.4071
1085.0706
1089.6729
1124.7004
1135.5912
1156.2684
1174.5722
1194.2132
1204.3348
1210.3925
1219.0818
1244.7056
1274.8392
1285.3951
1293.5220
1316.4343
1319.5849
1329.8054
1352.6145
1360.9465
1362.5427
1374.2117
1380.8587
1383.6395
1388.7996
1389.4437
1391.6091
1434.5016
1444.2443
1462.8666
1463.2968
1465.1157
1468.8937
1472.1303
1480.1646
1482.1324
1487.0019
1487.9548
1491.9052
1591.8346
1610.3678
1646.7957
1712.3657
2854.2711
2863.0820
2897.7746
2982.1046
2982.6482
2994.5307
3023.9311
3031.6372
3034.3207
3051.2447
3074.4780
3075.9699
3090.8730
3091.1417
3094.6169
3104.3866
3111.6525
3126.8565
3135.9553
3148.8213
3157.3523
3168.6785
3605.2205
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6199
0.1062
1.7036
2.3532
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.7502
-134.2558
-122.2269
-4.3407
-2.1024
0.0167
Report data
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