GENERAL INFO
Title:
000056698
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36360
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 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:
-868.047984730
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0492
-0.9012
1.6116
1.8471
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.8853
-118.7805
-123.8773
-3.3631
2.2311
-5.2687
JOB
|
Energies
Energy
Value
Units
SCF Done:
-868.048009170
Eh
Zero-point correction
0.404362
Eh
Thermal correction to Energy
0.428165
Eh
Thermal correction to Enthalpy
0.429110
Eh
Thermal correction to Gibbs Free Energy
0.349356
Eh
Sum of electronic and zero-point Energies
-867.643647
Eh
Sum of electronic and thermal Energies
-867.619844
Eh
Sum of electronic and thermal Enthalpies
-867.618899
Eh
Sum of electronic and thermal Free Energies
-867.698653
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.2185
27.7120
32.5609
42.1909
64.8478
70.1046
73.5692
87.0533
93.0750
110.1076
118.2036
138.4302
150.1988
170.5817
174.9805
191.9117
215.0720
247.5087
256.8964
268.5116
285.7437
295.0446
311.7198
315.3724
338.1979
343.9256
352.8823
387.3097
389.5120
414.2936
436.2731
460.1831
501.1666
515.3109
521.2673
591.4391
596.4720
665.0409
701.7132
710.8762
749.0154
771.9200
783.4530
799.0377
811.4482
832.3300
849.1616
888.9692
907.1246
920.0817
989.1890
993.8765
1009.1333
1018.0756
1021.8545
1027.8601
1041.1969
1053.1737
1054.8094
1055.7686
1070.0323
1074.6045
1084.8483
1088.8616
1094.0430
1127.3246
1132.1633
1180.3342
1210.5502
1236.4638
1248.0205
1249.9439
1283.1436
1285.2504
1306.5628
1314.1335
1322.2866
1354.9100
1358.3507
1365.6711
1382.8457
1388.9872
1393.4592
1395.2670
1397.9384
1398.4398
1407.4811
1409.4256
1445.6451
1450.7877
1457.7600
1462.3952
1466.9916
1467.5207
1472.2795
1473.4901
1475.1403
1477.3498
1478.8196
1481.9905
1483.6270
1487.7934
1489.3677
1492.5125
1501.1090
1579.3162
1601.3069
1613.8140
2842.2812
2851.2204
2959.3313
2969.0768
2969.7321
2978.2858
2980.1384
2982.8512
2985.3173
3016.8226
3027.4652
3038.1834
3041.3802
3044.1354
3046.3623
3048.9256
3062.6640
3076.4579
3078.7659
3081.5827
3082.7894
3085.7758
3091.7773
3100.9435
3112.8598
3123.0694
3130.0313
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0048
1.8100
-0.3676
1.8469
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.7525
-116.9230
-126.1305
3.2853
1.4876
3.3790
Report data
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