GENERAL INFO
Title:
000053894
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35074
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 Cl 1 N 3 O 1
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:
-1323.57794069
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0481
0.6125
0.4814
0.7805
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.3491
-137.5316
-135.9052
-1.0019
-2.3916
-1.8954
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1323.57793839
Eh
Zero-point correction
0.396425
Eh
Thermal correction to Energy
0.420992
Eh
Thermal correction to Enthalpy
0.421936
Eh
Thermal correction to Gibbs Free Energy
0.335639
Eh
Sum of electronic and zero-point Energies
-1323.181513
Eh
Sum of electronic and thermal Energies
-1323.156947
Eh
Sum of electronic and thermal Enthalpies
-1323.156002
Eh
Sum of electronic and thermal Free Energies
-1323.242300
Eh
IR spectrum
Selected frequency:
.... select ....
Base
2.2568
12.6771
20.0485
38.4006
41.5953
46.5765
63.4823
74.1803
77.9338
86.5450
111.2825
119.3698
133.8041
154.7902
181.4665
204.3494
214.8806
225.1074
238.3384
247.5184
277.0109
285.6448
299.9520
314.1401
316.7472
324.6323
340.3501
359.3396
420.2512
439.8752
443.9397
445.5912
462.4977
506.5410
562.2646
590.8717
599.9954
614.4713
697.9536
722.9049
730.8811
744.9888
748.9028
788.0602
793.9676
803.4962
804.1642
845.9949
913.7880
924.3184
926.7759
937.8102
950.3579
974.2562
987.6907
1001.9553
1022.8275
1046.7606
1052.0916
1054.8053
1057.9831
1074.9102
1081.5513
1084.0204
1104.6780
1120.4574
1140.7119
1148.0058
1158.5623
1170.9409
1192.8075
1205.9820
1230.8712
1247.7093
1257.3162
1279.7863
1284.1917
1289.5196
1300.9428
1302.6531
1328.3279
1352.6624
1360.4412
1368.2430
1372.1170
1383.1058
1385.7356
1391.5845
1401.0339
1419.5004
1430.9416
1441.3754
1444.6363
1459.8101
1462.0855
1467.3774
1470.1571
1470.9503
1471.2165
1478.1396
1478.8522
1485.8055
1487.5400
1487.8166
1490.9589
1517.9559
1593.5045
1607.1587
1637.3194
2774.4589
2850.5463
2852.7051
2860.7739
2869.0688
2906.5241
2980.3085
2980.9562
2981.5145
2998.9754
3016.7868
3020.7852
3032.2688
3046.1527
3050.5546
3061.7186
3071.9664
3073.6424
3089.3821
3090.0962
3090.7667
3101.3984
3141.4596
3171.3721
3174.4428
3468.4172
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0722
0.7601
-0.1621
0.7806
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.4723
-138.7861
-134.7821
2.7697
-1.4882
0.5666
Report data
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