GENERAL INFO
Title:
000106925
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86282
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 22 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:
-541.108032657
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8017
0.2564
-0.9282
2.0429
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.2618
-79.1754
-84.4433
2.3925
-0.8665
-1.6531
JOB
|
Energies
Energy
Value
Units
SCF Done:
-541.107974852
Eh
Zero-point correction
0.316541
Eh
Thermal correction to Energy
0.330268
Eh
Thermal correction to Enthalpy
0.331212
Eh
Thermal correction to Gibbs Free Energy
0.278787
Eh
Sum of electronic and zero-point Energies
-540.791434
Eh
Sum of electronic and thermal Energies
-540.777707
Eh
Sum of electronic and thermal Enthalpies
-540.776763
Eh
Sum of electronic and thermal Free Energies
-540.829188
Eh
IR spectrum
Selected frequency:
.... select ....
Base
85.8462
100.5810
142.7118
222.9957
228.9627
239.9093
247.7570
262.0692
276.9244
280.8028
303.1671
327.0324
338.7868
370.1910
379.2911
396.0114
426.4841
449.8810
464.9097
483.9907
497.0720
527.7940
545.5988
639.2203
656.7645
773.1040
777.6020
833.9981
844.4844
877.3693
888.3851
915.7380
923.8408
931.4972
941.4094
960.0955
972.2239
978.7967
1001.4370
1010.7180
1036.8115
1062.8626
1079.8327
1101.7544
1138.1077
1153.7257
1154.5154
1193.5638
1197.5888
1205.8580
1225.6433
1237.5329
1264.2781
1278.8176
1294.1049
1314.4466
1322.5081
1336.3583
1347.6840
1356.5251
1365.5162
1371.2285
1383.6643
1393.6888
1436.7403
1445.3263
1446.3589
1459.1627
1462.7112
1463.9130
1468.6210
1473.4522
1475.3915
1477.0117
1486.0399
1492.4883
1633.2798
2818.6251
2834.4446
2949.0422
2959.1259
2959.8478
2965.3851
2970.5670
2977.7649
3008.7168
3015.6829
3023.9678
3033.8146
3050.8175
3052.3047
3057.4352
3061.5262
3062.6033
3068.1189
3097.6602
3407.6151
3471.2532
3536.4291
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7829
-0.3057
0.9498
2.0431
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.3804
-79.0358
-84.4346
-2.3821
0.8909
-1.6751
Report data
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