GENERAL INFO
Title:
000054087
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34987
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 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:
-808.945816622
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5788
0.3715
3.6633
3.7273
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.0776
-115.9446
-115.4003
-2.5679
1.6118
-3.3363
JOB
|
Energies
Energy
Value
Units
SCF Done:
-808.945812095
Eh
Zero-point correction
0.389357
Eh
Thermal correction to Energy
0.411153
Eh
Thermal correction to Enthalpy
0.412097
Eh
Thermal correction to Gibbs Free Energy
0.336491
Eh
Sum of electronic and zero-point Energies
-808.556455
Eh
Sum of electronic and thermal Energies
-808.534659
Eh
Sum of electronic and thermal Enthalpies
-808.533715
Eh
Sum of electronic and thermal Free Energies
-808.609321
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-19.3014
18.8415
27.9786
30.2057
44.5423
62.7908
67.1604
82.0299
106.5587
109.2733
117.1343
138.3286
161.4394
180.5920
194.5689
217.7419
244.8286
253.4738
264.7692
270.5737
279.4101
294.4593
319.6537
325.5920
386.4581
387.8635
435.5451
460.0427
484.3747
511.2822
520.3424
526.8015
552.0288
560.4904
587.8548
595.6895
714.2211
732.7516
752.6884
771.3249
797.6563
806.1998
823.3865
866.2215
896.8535
918.3727
935.8838
949.6183
982.0863
990.0269
1016.3925
1019.7851
1035.4443
1040.0568
1042.9648
1046.3307
1050.5862
1069.4604
1075.8117
1082.4360
1092.0138
1119.4308
1124.8891
1175.2944
1185.8896
1212.2905
1247.2886
1253.5628
1268.9797
1285.3123
1289.3964
1309.8129
1313.8533
1325.0672
1353.9667
1360.6885
1364.3807
1379.8155
1387.4685
1396.5175
1399.3253
1399.8855
1402.1204
1412.1699
1436.9817
1440.4038
1459.0364
1465.2551
1465.7649
1470.0287
1472.6899
1473.6083
1475.2127
1476.7261
1478.5533
1481.4896
1488.0701
1491.4812
1491.8439
1501.9665
1571.3508
1591.2321
1618.7785
2838.8725
2847.9618
2951.5182
2970.4900
2974.1020
2978.1990
2983.0121
2984.2442
3006.4841
3018.9133
3027.8744
3032.3975
3052.9375
3055.2625
3065.2874
3074.4377
3077.3634
3083.8379
3084.7482
3088.9349
3091.1716
3091.3964
3097.2451
3111.8628
3116.8896
3555.2005
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4913
-3.1999
1.8451
3.7263
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.9181
-113.6034
-118.1589
-1.7448
-2.4785
2.1580
Report data
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