GENERAL INFO
Title:
000108878
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85696
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 25 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:
-828.829684481
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1095
2.7536
-0.1181
4.9482
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.2897
-103.6097
-119.0099
4.3269
-0.0213
-0.2342
JOB
|
Energies
Energy
Value
Units
SCF Done:
-828.829670965
Eh
Zero-point correction
0.376578
Eh
Thermal correction to Energy
0.398638
Eh
Thermal correction to Enthalpy
0.399582
Eh
Thermal correction to Gibbs Free Energy
0.326611
Eh
Sum of electronic and zero-point Energies
-828.453093
Eh
Sum of electronic and thermal Energies
-828.431033
Eh
Sum of electronic and thermal Enthalpies
-828.430089
Eh
Sum of electronic and thermal Free Energies
-828.503060
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.1309
46.8531
58.7466
71.1859
78.2018
100.7152
101.4478
128.6419
138.4935
146.2691
190.1538
197.4000
212.1407
227.5748
240.8306
246.6773
259.4086
278.7797
288.5560
296.7289
311.8919
321.5467
326.7902
332.0662
332.7857
365.7758
367.3776
409.1644
410.2677
431.7752
453.0549
497.8892
511.5625
540.4190
579.4657
602.5237
619.6516
665.6388
669.6942
722.3156
739.9442
782.2514
794.1131
811.3142
891.9513
895.6754
915.0407
921.2949
924.7624
933.0777
935.3563
940.8248
942.6274
954.8137
966.5858
1010.0456
1021.2708
1023.1885
1027.8357
1028.1540
1040.6315
1092.0285
1131.3339
1186.6763
1201.4340
1205.4847
1212.7626
1216.1774
1221.7385
1242.0649
1259.5421
1284.3291
1324.1218
1375.9578
1377.4974
1379.6334
1385.6056
1387.7701
1388.2843
1405.5876
1412.1508
1432.8441
1437.0560
1450.8216
1455.7894
1458.9973
1464.8476
1466.9624
1467.8855
1470.2586
1472.6248
1480.1565
1485.7877
1486.9308
1488.9570
1497.4674
1501.9485
1525.0009
1603.6697
1612.7586
1621.7505
2969.0496
2971.4547
2973.6034
2975.7161
2976.2716
2980.5388
2994.8223
3057.1412
3062.0885
3063.7255
3064.8314
3066.8503
3071.9938
3073.1463
3076.5633
3079.4278
3082.2812
3082.8759
3083.6757
3096.2788
3097.8752
3185.9103
3193.7460
3512.0180
3627.5271
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0833
-2.7950
0.0177
4.9483
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.2268
-103.6247
-119.0145
-4.4169
0.0037
-0.0363
Report data
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