GENERAL INFO
Title:
000112322
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88106
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 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:
-478.592586237
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0454
1.6469
1.4507
5.5021
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.4201
-71.9183
-65.1266
-9.6354
-4.4721
-0.1174
JOB
|
Energies
Energy
Value
Units
SCF Done:
-478.592588890
Eh
Zero-point correction
0.244915
Eh
Thermal correction to Energy
0.258800
Eh
Thermal correction to Enthalpy
0.259744
Eh
Thermal correction to Gibbs Free Energy
0.202616
Eh
Sum of electronic and zero-point Energies
-478.347674
Eh
Sum of electronic and thermal Energies
-478.333789
Eh
Sum of electronic and thermal Enthalpies
-478.332845
Eh
Sum of electronic and thermal Free Energies
-478.389973
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.7503
44.5397
48.1391
63.1325
106.6546
124.8472
130.6388
181.5804
207.8890
235.9071
264.1939
297.3022
344.8599
356.3985
377.4079
397.1010
425.4746
518.2884
564.5637
688.8381
742.9255
784.3782
814.0255
886.3735
932.7283
960.3229
1010.6963
1027.9381
1033.2777
1046.3686
1065.9465
1085.7917
1102.4555
1103.5681
1137.9100
1141.5916
1145.2657
1212.7611
1224.5675
1250.2235
1268.0882
1277.2606
1282.7109
1286.6803
1318.1859
1354.6154
1367.4112
1389.1784
1416.0895
1439.8892
1447.4667
1452.7172
1457.7200
1461.2425
1473.1695
1474.0122
1480.2785
1486.1072
1490.4371
1500.3192
2198.0741
2825.6201
2843.4802
2860.2563
2888.4489
2917.0389
2972.3820
2993.5695
3002.3155
3008.7536
3018.3323
3027.3569
3031.6829
3045.1256
3062.8595
3077.0329
3083.1775
3409.4164
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0249
1.9453
1.1123
5.5019
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.2846
-72.3430
-65.1804
-11.1928
-2.8797
0.9227
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