GENERAL INFO
Title:
000064336
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40086
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 30 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-926.442620297
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9765
0.0930
-0.0484
0.9821
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.3806
-136.3142
-137.8133
1.5646
3.9297
-1.5831
JOB
|
Energies
Energy
Value
Units
SCF Done:
-926.442311378
Eh
Zero-point correction
0.469355
Eh
Thermal correction to Energy
0.487764
Eh
Thermal correction to Enthalpy
0.488708
Eh
Thermal correction to Gibbs Free Energy
0.422758
Eh
Sum of electronic and zero-point Energies
-925.972956
Eh
Sum of electronic and thermal Energies
-925.954548
Eh
Sum of electronic and thermal Enthalpies
-925.953604
Eh
Sum of electronic and thermal Free Energies
-926.019553
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-41.3308
22.1011
29.3345
50.3764
72.3859
118.1860
156.0468
183.0833
210.5408
232.9158
253.7821
272.7303
282.6392
315.6566
321.9245
340.5204
375.9902
380.4588
395.8468
402.0595
406.1367
415.2640
436.7609
437.5950
449.8792
463.8051
484.3365
545.7953
600.2630
615.5661
632.9319
636.7247
643.9040
691.8259
705.0555
740.5982
761.7215
785.5811
801.2759
805.0636
809.7742
813.6877
852.7219
859.9558
866.5370
870.7163
873.5151
913.0485
935.0745
936.1239
944.5794
951.2082
965.3367
970.3380
976.8847
982.8269
989.8926
995.4664
1005.5695
1010.0280
1025.6769
1042.2732
1044.8553
1045.3942
1046.7976
1058.2277
1076.7412
1095.1292
1099.6687
1100.9595
1106.5737
1108.6551
1113.9813
1130.7582
1136.6634
1138.5397
1159.7091
1169.3337
1180.6174
1185.0868
1187.6375
1201.7039
1211.6437
1231.9263
1253.8934
1268.7055
1277.8227
1280.2707
1283.5476
1285.9381
1290.5910
1298.0493
1306.1499
1312.8036
1314.3939
1319.9857
1325.2700
1339.4984
1340.4379
1342.9745
1350.6693
1351.4163
1356.9992
1364.4862
1369.1093
1376.9397
1381.9394
1394.5315
1439.1394
1448.1866
1449.9307
1451.5174
1457.4135
1460.2776
1462.6539
1463.7006
1467.6931
1469.8165
1474.0687
1481.9496
1487.7422
1593.6477
1613.8962
2839.4909
2852.5987
2862.6776
2870.6842
2879.9514
2961.1196
2963.2418
2963.5424
2964.9420
2971.3966
2977.3490
2981.7388
2989.8444
2993.2152
3005.5562
3016.1388
3017.0255
3020.3219
3023.6890
3028.5651
3035.2621
3039.2463
3041.2640
3067.2574
3075.8558
3111.4521
3121.3496
3134.7766
3146.6751
3160.3927
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9736
0.1211
0.0537
0.9826
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.2680
-135.5312
-138.9035
-0.2078
4.1843
0.7848
Report data
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