GENERAL INFO
Title:
000057032
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36135
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 23 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:
-672.508293463
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9916
-3.8888
1.5615
4.6398
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.7702
-103.6802
-101.1227
-6.3085
0.3507
-0.8056
JOB
|
Energies
Energy
Value
Units
SCF Done:
-672.508292957
Eh
Zero-point correction
0.344098
Eh
Thermal correction to Energy
0.361439
Eh
Thermal correction to Enthalpy
0.362384
Eh
Thermal correction to Gibbs Free Energy
0.297797
Eh
Sum of electronic and zero-point Energies
-672.164195
Eh
Sum of electronic and thermal Energies
-672.146853
Eh
Sum of electronic and thermal Enthalpies
-672.145909
Eh
Sum of electronic and thermal Free Energies
-672.210496
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.6663
44.2042
57.3390
66.2858
76.6289
106.1264
116.3534
127.7170
158.5934
168.3122
201.5220
228.4798
230.3325
244.2079
276.2917
286.0046
346.7424
396.8497
405.3002
421.8471
475.0507
488.1302
533.8777
604.4479
643.2146
663.6682
682.9080
693.1977
739.1500
758.0004
768.7467
795.6793
804.2444
827.5169
880.6757
896.9721
918.5603
938.8597
954.2745
974.8411
1025.7317
1029.3899
1046.6819
1067.1814
1075.8225
1085.6166
1087.8741
1093.1344
1124.5719
1129.9226
1144.0063
1153.1271
1174.1119
1203.6623
1209.2902
1211.6881
1224.2553
1244.8024
1258.9483
1265.8381
1275.4288
1284.2151
1294.3018
1315.0076
1332.0461
1335.5263
1343.7485
1345.5357
1348.1159
1366.6228
1377.2805
1390.8339
1393.1258
1401.9112
1446.3859
1457.5356
1464.3094
1465.1224
1468.5833
1469.3117
1471.1556
1474.8493
1477.1389
1480.5127
1486.1806
1489.0248
1497.1177
1586.5950
2821.8713
2840.2274
2948.1450
2953.8332
2969.0424
2972.7159
2978.1476
2980.8078
2989.5437
2998.7331
3005.3476
3006.4365
3012.0187
3038.1474
3042.0584
3047.8998
3058.5866
3069.6125
3072.1947
3089.0077
3098.7568
3221.9199
3405.5361
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0256
-3.7975
-1.7329
4.6397
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.2669
-104.0387
-101.0797
6.3702
0.7834
0.6123
Report data
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