GENERAL INFO
Title:
000060163
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37332
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 22 N 2 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:
-692.355274286
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2424
-0.9635
1.4823
3.6930
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.8627
-82.6372
-96.7440
8.5840
2.6566
1.7821
JOB
|
Energies
Energy
Value
Units
SCF Done:
-692.355209556
Eh
Zero-point correction
0.328751
Eh
Thermal correction to Energy
0.347330
Eh
Thermal correction to Enthalpy
0.348274
Eh
Thermal correction to Gibbs Free Energy
0.279509
Eh
Sum of electronic and zero-point Energies
-692.026459
Eh
Sum of electronic and thermal Energies
-692.007880
Eh
Sum of electronic and thermal Enthalpies
-692.006936
Eh
Sum of electronic and thermal Free Energies
-692.075701
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.0474
20.8271
22.6515
50.6969
75.7949
107.1485
113.6476
132.8489
171.0990
199.3622
211.5373
218.6360
241.7349
255.3545
272.0498
293.2850
314.5383
321.2416
342.8205
366.4672
372.9870
386.0155
430.9603
452.2140
475.6158
520.6301
536.0517
600.9528
627.8807
699.5312
726.9789
735.6822
792.4660
794.6791
830.3537
866.8879
885.3873
889.3455
899.7886
932.8955
959.3393
971.1443
982.1770
989.4655
1003.2720
1037.6183
1044.8676
1050.3522
1078.2393
1094.8839
1098.0357
1104.9950
1129.1232
1136.7842
1156.9643
1175.6178
1199.6166
1204.9463
1236.2691
1270.4281
1282.2195
1285.6285
1288.6446
1302.2348
1309.7689
1319.3963
1332.9493
1344.9753
1374.2292
1385.9487
1391.9522
1393.0754
1435.5341
1446.2785
1459.8200
1464.2537
1467.7125
1474.0903
1476.1674
1479.2831
1482.2868
1487.7716
1490.6534
1596.5628
1626.0504
1638.2137
2816.9907
2833.3683
2855.4339
2942.5307
2964.8615
2973.0029
2976.5663
3006.2169
3018.5937
3029.3360
3044.6818
3054.9940
3070.4667
3072.8780
3084.4105
3110.7899
3126.5456
3137.4997
3185.6288
3558.2125
3569.5185
3711.4641
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5664
0.2162
0.9364
3.6936
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.5425
-80.3111
-97.7188
5.0539
-2.8081
1.6684
Report data
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