GENERAL INFO
Title:
000064568
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39962
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 28 N 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:
-734.954961980
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9895
0.9421
-0.3067
1.4003
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.6467
-112.5822
-109.7908
0.8824
-0.6477
0.9447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-734.954935569
Eh
Zero-point correction
0.416607
Eh
Thermal correction to Energy
0.432936
Eh
Thermal correction to Enthalpy
0.433880
Eh
Thermal correction to Gibbs Free Energy
0.372673
Eh
Sum of electronic and zero-point Energies
-734.538328
Eh
Sum of electronic and thermal Energies
-734.522000
Eh
Sum of electronic and thermal Enthalpies
-734.521055
Eh
Sum of electronic and thermal Free Energies
-734.582263
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.2253
36.2098
43.2385
87.7347
156.2700
180.3759
191.6042
211.4029
243.4733
279.5249
302.1629
303.3716
318.1074
325.5251
348.6245
389.4380
394.8362
403.2430
420.0931
427.7699
430.8660
466.6450
506.4914
587.3126
615.5909
641.6057
643.6309
704.8989
745.9987
761.2077
774.1424
796.5112
812.3922
856.6218
869.6006
873.0289
875.8711
879.4384
911.2658
928.2229
943.6358
959.0710
971.2649
976.5556
982.6243
994.3757
1018.7608
1045.6231
1047.6795
1048.0880
1060.0772
1072.4733
1077.5450
1094.5639
1102.1080
1104.6135
1105.5591
1111.8809
1114.8609
1130.6237
1137.7037
1161.4894
1166.6255
1182.5177
1194.3164
1212.5647
1222.7000
1230.0611
1249.4511
1273.1823
1273.5597
1280.8579
1286.6136
1288.4223
1288.9427
1305.0154
1310.0373
1310.9376
1319.9014
1324.6969
1335.2052
1342.4814
1344.2854
1346.8750
1354.3738
1360.8151
1362.0855
1371.2389
1377.4786
1384.2825
1436.0663
1447.7288
1450.9900
1453.3644
1461.6031
1462.8096
1463.3078
1466.8746
1472.7971
1477.1294
1482.6260
1484.7235
1486.1734
1497.8141
2816.8886
2832.2172
2838.7498
2862.6817
2875.4805
2897.4158
2941.4460
2945.4059
2953.5269
2956.9583
2957.2399
2959.3257
2961.3773
2981.5217
2985.6739
2986.3240
2987.6224
2998.7926
3000.1760
3008.5141
3013.3931
3016.5554
3019.6050
3024.7814
3028.3463
3031.0540
3045.1295
3068.0178
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9640
-0.7271
-0.7071
1.3993
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.8099
-111.4152
-110.8888
-0.9446
-0.6471
-1.6084
Report data
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