GENERAL INFO
Title:
000118835
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90216
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 17 N 3
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:
-402.509163261
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2500
0.7657
-0.0799
1.4680
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.1996
-58.1874
-55.7642
10.5317
3.9888
-3.6893
JOB
|
Energies
Energy
Value
Units
SCF Done:
-402.509110037
Eh
Zero-point correction
0.235757
Eh
Thermal correction to Energy
0.248485
Eh
Thermal correction to Enthalpy
0.249429
Eh
Thermal correction to Gibbs Free Energy
0.195818
Eh
Sum of electronic and zero-point Energies
-402.273353
Eh
Sum of electronic and thermal Energies
-402.260625
Eh
Sum of electronic and thermal Enthalpies
-402.259681
Eh
Sum of electronic and thermal Free Energies
-402.313292
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.5252
56.1137
59.3198
84.3577
110.4938
138.0300
150.4334
168.7245
210.1748
248.9918
256.3098
296.9599
410.8140
444.9221
517.7975
602.3710
611.9881
683.9953
734.6615
779.6326
805.1577
889.4691
950.8965
992.2043
1007.1209
1014.9974
1059.2764
1061.6948
1072.8078
1096.7894
1107.2087
1121.6104
1146.1286
1201.4340
1234.8450
1244.5027
1248.4276
1276.8647
1281.2330
1285.0528
1307.8828
1333.1237
1334.8969
1353.0692
1370.8027
1395.5099
1450.5040
1457.6797
1465.7596
1476.8693
1482.8809
1492.1176
1497.7287
1641.2253
1643.5271
2842.4420
2889.7533
2912.0546
2951.9573
2957.1075
2980.3730
2980.6489
2991.3448
2998.1868
3012.4745
3030.7191
3048.1739
3413.9008
3449.2580
3462.4228
3574.7680
3589.6825
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2430
-0.7811
-0.0016
1.4680
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.9852
-57.6965
-56.5472
-10.1637
-4.9583
-3.9715
Report data
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