GENERAL INFO
Title:
000059032
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37966
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 21 N 2
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:
-654.445274795
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.3350
-0.1421
-1.0511
11.3845
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-16.6674
-79.5649
-90.7220
2.0830
2.8186
-3.5826
JOB
|
Energies
Energy
Value
Units
SCF Done:
-654.445305696
Eh
Zero-point correction
0.323261
Eh
Thermal correction to Energy
0.339463
Eh
Thermal correction to Enthalpy
0.340407
Eh
Thermal correction to Gibbs Free Energy
0.279126
Eh
Sum of electronic and zero-point Energies
-654.122045
Eh
Sum of electronic and thermal Energies
-654.105843
Eh
Sum of electronic and thermal Enthalpies
-654.104899
Eh
Sum of electronic and thermal Free Energies
-654.166179
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.4026
48.9248
63.2349
77.1868
91.9761
140.8990
161.6717
215.1747
222.8768
239.7300
253.6885
268.5753
299.0535
308.8856
341.7087
355.8880
403.8325
423.0733
437.1772
442.6402
476.9327
487.8011
513.9417
560.1244
580.2971
596.1635
662.1716
705.3334
754.7070
784.2931
789.8779
830.2694
857.8513
861.8730
866.6770
883.4390
899.0785
925.9103
930.2772
959.9252
977.4907
990.5216
1024.6251
1045.7598
1080.2161
1086.1245
1092.9394
1095.7591
1105.9521
1134.5697
1164.4490
1187.8842
1190.4571
1215.5054
1219.7432
1222.0406
1229.5527
1243.2418
1247.6469
1272.8946
1320.5874
1333.3620
1337.9133
1348.2110
1356.8004
1383.2943
1416.2904
1417.5983
1436.1396
1443.0204
1445.5089
1452.4020
1453.1189
1460.2655
1461.0834
1470.3087
1471.3295
1473.4909
1477.5097
1481.8267
1494.3953
1572.4552
1587.7178
1654.8853
2962.4090
2970.5054
2987.7371
2991.7909
3020.9452
3023.1752
3034.0999
3038.6027
3040.0723
3052.4885
3055.7697
3063.3671
3130.3111
3135.0812
3135.8092
3139.6092
3146.9580
3150.5359
3156.3922
3168.9832
3170.0653
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.7294
-0.0421
0.2329
10.7320
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-19.7180
-78.2404
-92.0019
-3.5921
0.7663
-0.1318
Report data
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