GENERAL INFO
Title:
000147360
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87220
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 21 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:
-671.265332401
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6159
-1.4112
-0.3171
1.5721
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.9347
-100.6022
-92.8480
-9.1359
0.8409
-0.4524
JOB
|
Energies
Energy
Value
Units
SCF Done:
-671.265353472
Eh
Zero-point correction
0.321159
Eh
Thermal correction to Energy
0.337157
Eh
Thermal correction to Enthalpy
0.338101
Eh
Thermal correction to Gibbs Free Energy
0.277679
Eh
Sum of electronic and zero-point Energies
-670.944195
Eh
Sum of electronic and thermal Energies
-670.928196
Eh
Sum of electronic and thermal Enthalpies
-670.927252
Eh
Sum of electronic and thermal Free Energies
-670.987675
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.8710
38.7561
50.7466
101.9245
152.0334
152.9652
171.4072
190.9160
198.8512
237.0186
268.1774
295.1641
310.6985
322.9203
338.4988
387.3085
391.7987
405.8288
426.7147
442.4056
490.1201
501.5279
534.2611
594.0283
608.4444
616.7501
672.1979
700.7948
706.0393
748.1733
804.2251
834.2202
857.6910
860.1643
905.0441
911.7786
917.7537
944.7600
960.0344
981.8171
985.7817
990.2606
1000.5247
1024.3847
1043.4181
1061.7479
1081.9349
1089.9526
1097.9829
1132.4930
1137.8417
1148.6773
1161.5220
1169.0540
1171.7229
1179.1815
1209.9390
1218.4818
1247.8449
1259.9464
1287.1565
1298.3007
1307.7926
1320.5810
1334.9200
1341.9565
1348.1667
1360.4793
1367.4950
1375.7525
1380.5787
1393.1163
1439.4314
1448.7331
1452.8029
1459.5784
1461.4675
1471.7725
1481.5100
1482.7518
1487.8551
1594.0591
1614.3432
1642.0993
2842.0147
2848.6097
2864.7825
2884.3649
2977.0530
2983.9742
2984.0894
2987.5917
3022.3993
3046.3455
3060.7466
3076.6891
3095.7529
3111.0767
3112.2643
3121.8163
3135.0698
3146.6072
3160.7370
3345.6981
3535.5654
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5912
-1.4560
-0.0481
1.5722
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.2383
-100.0908
-93.1715
-8.6611
2.5938
1.3548
Report data
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