GENERAL INFO
Title:
000124611
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90699
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 34 N 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-797.828930381
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4034
-0.7269
0.2123
1.5947
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.5434
-100.3903
-114.2389
-1.4025
-3.3301
-0.5029
JOB
|
Energies
Energy
Value
Units
SCF Done:
-797.828970827
Eh
Zero-point correction
0.492243
Eh
Thermal correction to Energy
0.516019
Eh
Thermal correction to Enthalpy
0.516963
Eh
Thermal correction to Gibbs Free Energy
0.437540
Eh
Sum of electronic and zero-point Energies
-797.336728
Eh
Sum of electronic and thermal Energies
-797.312952
Eh
Sum of electronic and thermal Enthalpies
-797.312008
Eh
Sum of electronic and thermal Free Energies
-797.391431
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.0187
39.5553
45.1300
48.6055
54.1338
61.5212
67.7028
70.0780
81.2435
99.2977
129.2507
139.8973
156.1866
160.7515
179.1409
216.7512
223.8592
229.3332
232.0306
237.9691
241.0318
273.0582
282.9817
315.0193
360.0797
373.0590
386.4741
406.8136
425.3251
454.0353
486.2542
517.3000
557.6314
617.1700
621.8474
704.9021
718.8519
737.5353
742.3981
743.8065
774.9631
785.6168
789.9056
799.2623
827.7285
837.6427
861.8405
874.4646
897.1465
908.4411
910.2250
914.3832
939.8721
947.4284
962.4357
980.8627
988.6204
991.4176
994.2807
1013.7255
1028.1278
1034.2221
1037.4008
1041.7401
1065.0037
1067.7980
1072.3751
1093.5660
1105.9181
1115.7346
1123.6390
1151.6024
1164.2336
1176.8223
1183.3593
1196.1518
1218.6312
1226.9312
1232.5942
1234.6690
1254.7641
1273.8056
1277.3937
1282.8055
1292.6624
1294.4716
1299.0695
1301.5434
1308.4917
1329.9177
1337.7722
1340.2195
1341.7996
1343.3280
1349.6554
1370.3640
1379.1727
1382.5735
1388.7636
1399.0423
1401.3658
1403.0965
1444.2401
1463.8633
1468.0929
1470.8318
1471.1472
1472.5077
1473.8190
1477.2779
1479.4177
1479.5829
1480.6660
1481.4314
1482.1546
1483.3986
1485.2537
1489.6810
1493.5800
1496.3302
1591.9104
1610.6616
2974.0495
2975.3583
2976.0941
2985.4939
2985.6819
2985.8989
2992.9258
2993.4117
2997.5662
3019.2981
3021.5817
3021.6947
3025.6927
3029.4075
3030.2077
3042.3254
3052.5160
3054.2193
3056.6573
3080.8638
3081.0515
3081.4574
3092.3065
3092.3545
3092.4743
3095.1745
3099.7315
3100.6369
3111.2028
3122.2827
3127.8446
3149.6393
3161.2922
3177.3960
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6938
0.4921
0.0528
0.8522
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.8355
-100.2446
-114.4687
-1.9940
2.4030
0.6324
Report data
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