GENERAL INFO
Title:
000058807
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38138
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 27 N 1 O 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:
-1019.27982995
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3785
1.6676
1.5551
4.0760
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.0064
-131.6227
-141.2073
2.0296
-3.6439
-3.0844
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1019.27978929
Eh
Zero-point correction
0.420712
Eh
Thermal correction to Energy
0.443482
Eh
Thermal correction to Enthalpy
0.444426
Eh
Thermal correction to Gibbs Free Energy
0.369642
Eh
Sum of electronic and zero-point Energies
-1018.859077
Eh
Sum of electronic and thermal Energies
-1018.836308
Eh
Sum of electronic and thermal Enthalpies
-1018.835364
Eh
Sum of electronic and thermal Free Energies
-1018.910147
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.5644
-4.9078
35.1019
42.0147
62.1429
68.0574
75.4772
91.8283
97.4590
110.2091
122.6225
171.6308
183.0463
193.1772
197.9762
201.5345
227.2741
229.9770
245.3265
262.0944
286.9269
292.3151
304.9730
319.4026
349.3515
355.7906
364.7743
382.0480
396.3702
406.2777
413.5338
425.0773
447.5429
471.5308
505.0450
515.9900
578.7346
585.2470
616.1980
626.7521
655.4376
694.0467
701.8433
709.4175
755.9396
775.7108
788.7963
822.7755
862.0229
874.3154
878.8752
909.6834
920.0307
928.8980
934.9471
957.1391
962.3459
974.1269
983.7742
986.5090
988.4134
991.5430
1004.0158
1008.0454
1016.2720
1029.0597
1058.6513
1074.8593
1077.8581
1099.7093
1117.8504
1122.0383
1132.8385
1151.0568
1166.3618
1170.8758
1174.5577
1184.3432
1187.8456
1188.2740
1194.7482
1201.5669
1219.0014
1246.1544
1265.7110
1290.7117
1300.5681
1310.8333
1317.3352
1333.8691
1340.2563
1348.5921
1367.1112
1372.9007
1377.4836
1380.2482
1391.1240
1399.4494
1432.6810
1433.6484
1442.0312
1458.9183
1459.4410
1462.8971
1464.8416
1465.1432
1472.3210
1474.9895
1478.7622
1480.5945
1482.2541
1484.4398
1491.9732
1589.7662
1591.6393
1608.5678
1695.3458
2797.0976
2837.1205
2858.3269
2966.0546
2970.8897
2971.6516
2977.0017
2985.8556
3004.8302
3017.1515
3017.2994
3019.1829
3031.8631
3035.7667
3066.1282
3076.2471
3079.3636
3089.0076
3095.0820
3095.1577
3104.1394
3121.0560
3132.2084
3148.3032
3159.1116
3171.2909
3434.1072
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1694
1.8578
-1.7641
4.0754
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.1681
-131.4624
-142.0590
-3.2881
-3.2134
0.3624
Report data
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