GENERAL INFO
Title:
000109437
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85320
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 23 N 3 O 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:
-783.691210222
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1985
0.9241
2.6118
3.0186
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.2199
-105.9735
-94.9513
-3.7029
5.6255
-14.7763
JOB
|
Energies
Energy
Value
Units
SCF Done:
-783.691221545
Eh
Zero-point correction
0.336046
Eh
Thermal correction to Energy
0.355483
Eh
Thermal correction to Enthalpy
0.356427
Eh
Thermal correction to Gibbs Free Energy
0.286336
Eh
Sum of electronic and zero-point Energies
-783.355176
Eh
Sum of electronic and thermal Energies
-783.335738
Eh
Sum of electronic and thermal Enthalpies
-783.334794
Eh
Sum of electronic and thermal Free Energies
-783.404885
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.9694
31.7216
40.5594
50.1094
61.1160
67.9239
89.9793
99.8798
106.3162
185.0000
203.6770
205.9745
240.0055
251.6439
266.8918
272.1854
277.6955
298.1553
304.0316
321.8552
325.1522
345.3815
369.0617
392.4976
412.4966
435.8802
462.4397
538.2535
544.0089
653.2390
796.6055
814.8031
833.1512
867.0071
876.3541
895.6714
908.2009
929.1818
958.5830
974.7805
1009.1504
1016.2061
1019.5075
1038.9153
1046.9971
1060.9092
1066.1509
1069.8754
1076.2374
1097.4466
1112.2488
1123.4614
1128.6214
1154.2276
1181.7040
1192.4149
1211.3274
1220.5001
1235.0686
1239.0030
1251.5482
1272.6529
1284.8047
1285.7950
1295.0503
1296.6085
1307.2542
1312.5539
1340.6890
1344.1907
1353.2102
1366.1663
1372.0320
1380.7878
1392.5583
1403.9389
1414.2666
1420.7388
1455.3726
1459.8169
1463.2402
1465.8961
1468.2495
1471.8837
1475.9091
1476.2780
1479.7324
1485.1940
2645.2137
2650.9116
2678.8201
2823.8862
2830.5376
2903.0628
2943.0766
2954.9799
2969.2376
2992.4549
3014.5542
3035.2009
3040.0392
3046.4889
3049.2755
3053.3184
3055.5809
3093.0113
3107.4486
3109.5635
3539.9200
3556.1742
3580.5027
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9946
0.9789
-2.6772
3.0191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.4300
-102.7715
-97.0609
2.8167
2.4849
16.0555
Report data
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