GENERAL INFO
Title:
000059169
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37872
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 20 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-822.808890035
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0061
0.5223
0.5329
0.7461
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-24.9141
-82.4939
-122.6326
-0.0992
0.0752
6.9599
JOB
|
Energies
Energy
Value
Units
SCF Done:
-822.808878812
Eh
Zero-point correction
0.337910
Eh
Thermal correction to Energy
0.356150
Eh
Thermal correction to Enthalpy
0.357094
Eh
Thermal correction to Gibbs Free Energy
0.290921
Eh
Sum of electronic and zero-point Energies
-822.470969
Eh
Sum of electronic and thermal Energies
-822.452729
Eh
Sum of electronic and thermal Enthalpies
-822.451784
Eh
Sum of electronic and thermal Free Energies
-822.517958
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8257
39.2052
41.8103
70.5239
82.3288
117.9628
156.6183
175.9055
184.1148
197.6888
228.4369
254.0521
294.2400
309.5928
322.5693
349.3095
409.3770
413.0294
415.3432
425.1057
457.4061
460.7857
462.5054
474.5509
505.2131
507.3610
558.1849
560.0485
587.0959
593.8389
610.7930
628.7944
653.8512
696.8171
732.3159
735.9631
757.6017
761.8366
794.3276
815.7095
824.5052
826.8701
840.2230
841.0053
854.3637
901.5006
922.5485
925.6423
933.9647
970.6106
978.1106
980.1358
994.1595
1040.1647
1059.8035
1061.4576
1069.0596
1110.3429
1123.3592
1155.1383
1175.1306
1198.6025
1215.6969
1224.1917
1260.9869
1263.6401
1280.0580
1289.1246
1301.1378
1318.8925
1323.8962
1335.4108
1351.3763
1351.9502
1373.2718
1393.6777
1411.5121
1437.1944
1439.8313
1470.1806
1475.7894
1478.0954
1487.5402
1491.2423
1506.9726
1519.3015
1526.9574
1538.8074
1558.6402
1608.0449
1633.9553
1656.8568
1659.9465
1666.0667
2966.9473
2982.5300
2987.3119
3009.6182
3037.9576
3042.8138
3077.3841
3088.1403
3089.0595
3140.5192
3143.1342
3143.5082
3164.0416
3164.3069
3174.8211
3175.6582
3541.5653
3542.9138
3677.5097
3677.5340
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0089
-0.2438
-0.5515
0.6031
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-24.9151
-82.6851
-122.4811
0.2246
0.0543
-7.2877
Report data
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