GENERAL INFO
Title:
000106652
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86441
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 32 Cl 1 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:
2 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1365.70194465
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.9991
-5.4000
-0.1802
9.6528
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-25.3812
-97.7924
-123.3902
21.3175
-1.9649
0.0658
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1365.70192848
Eh
Zero-point correction
0.484100
Eh
Thermal correction to Energy
0.510014
Eh
Thermal correction to Enthalpy
0.510958
Eh
Thermal correction to Gibbs Free Energy
0.427064
Eh
Sum of electronic and zero-point Energies
-1365.217828
Eh
Sum of electronic and thermal Energies
-1365.191915
Eh
Sum of electronic and thermal Enthalpies
-1365.190970
Eh
Sum of electronic and thermal Free Energies
-1365.274865
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.0152
23.2927
25.9858
50.0348
70.1038
79.1509
88.0120
101.2899
107.5303
116.4773
119.8624
120.5614
131.7742
159.2891
167.6273
205.6587
215.0416
223.5978
238.5844
241.9051
251.8205
268.3972
290.2765
298.9147
312.5905
324.6453
328.4832
347.0814
357.9518
366.6959
373.2624
395.4751
427.0075
440.2041
463.4231
484.1513
529.3347
557.4733
560.2289
578.6769
601.3486
629.1656
660.3506
667.5306
687.9731
740.5435
767.7317
771.5813
780.4889
786.4450
793.7686
805.1522
812.0910
841.5595
859.6193
868.4593
873.6447
908.1608
933.1360
942.7108
950.4136
983.6866
1002.7655
1005.4347
1024.3918
1027.4358
1038.3864
1042.2713
1067.0626
1070.2810
1074.8125
1081.2359
1087.0245
1111.9897
1124.3959
1139.8303
1150.0412
1152.4259
1165.7381
1182.0581
1192.3985
1216.9080
1244.2084
1264.5756
1273.6516
1285.6180
1286.2941
1306.3074
1307.4782
1328.0550
1336.6050
1343.4490
1345.8626
1350.8682
1368.8635
1369.9883
1375.6740
1391.6872
1399.8409
1405.7255
1413.4859
1415.3015
1417.9951
1419.7082
1431.7844
1443.7934
1453.4423
1458.2434
1461.6981
1466.5991
1472.5261
1472.6339
1474.0534
1475.6822
1478.1472
1483.1312
1483.9748
1484.6361
1487.2089
1490.7657
1492.7850
1495.4784
1499.4631
1506.8711
1518.3893
1602.8815
1618.8499
2997.8601
3002.2580
3004.4725
3006.5860
3008.4126
3008.8962
3031.9275
3035.0868
3037.4157
3039.5918
3041.9185
3045.1013
3068.6799
3079.5234
3088.1590
3090.1404
3092.4356
3094.1087
3095.7771
3097.1050
3100.0904
3102.7480
3105.1372
3107.3743
3112.7805
3119.6465
3120.9673
3124.4293
3125.7238
3161.8061
3180.5165
3184.1477
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.1179
-6.0593
-0.6291
10.9657
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-26.4453
-93.9037
-123.3970
23.7250
-1.2968
0.0673
Report data
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