GENERAL INFO
Title:
000056511
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36434
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 21 N 1 O 3
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:
-863.378805067
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3917
3.0908
-2.0601
4.4179
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.8787
-107.5613
-112.2988
-0.6611
3.3657
0.6094
JOB
|
Energies
Energy
Value
Units
SCF Done:
-863.378798380
Eh
Zero-point correction
0.333197
Eh
Thermal correction to Energy
0.352670
Eh
Thermal correction to Enthalpy
0.353614
Eh
Thermal correction to Gibbs Free Energy
0.282808
Eh
Sum of electronic and zero-point Energies
-863.045601
Eh
Sum of electronic and thermal Energies
-863.026128
Eh
Sum of electronic and thermal Enthalpies
-863.025184
Eh
Sum of electronic and thermal Free Energies
-863.095991
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.1192
31.1194
31.5078
39.9656
52.8518
62.2888
80.1137
94.1510
99.3038
161.9625
197.3118
218.3562
237.2593
253.5513
276.8106
306.0444
309.7652
337.0301
359.7906
373.3301
399.8373
410.0415
417.1570
450.8396
483.1966
531.0305
540.1996
578.6104
600.4076
611.1668
683.5711
731.6789
750.4960
785.7386
786.7615
807.8874
812.3290
823.7662
836.0351
856.2441
872.3959
883.8236
903.8542
935.5423
942.5619
954.9835
974.9367
983.5340
988.7090
1000.7843
1022.0063
1030.5700
1031.9225
1054.4355
1054.6815
1075.1220
1081.3130
1099.3681
1101.8390
1130.2101
1132.3255
1167.7559
1169.2973
1180.8728
1190.5837
1202.4177
1211.5629
1217.2068
1232.0668
1272.6376
1295.9063
1300.9892
1306.5528
1309.0204
1312.5832
1314.2485
1327.8507
1328.9879
1349.0966
1362.5386
1365.9767
1399.4403
1424.7618
1442.4066
1458.6534
1459.5827
1459.7443
1460.9973
1468.6759
1471.9255
1483.8096
1598.1729
2281.9122
2976.1079
2985.2329
2995.2857
3004.7598
3006.9217
3009.4123
3029.5404
3041.7193
3050.0386
3053.7975
3063.9885
3066.1505
3070.1388
3078.1757
3079.9314
3099.5765
3109.1583
3143.2704
3203.5331
3223.0759
3439.0582
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3694
3.2248
-1.8720
4.4179
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.9789
-107.7878
-112.2136
-1.0120
3.3578
0.9700
Report data
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