GENERAL INFO
Title:
000064291
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40128
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 Cl 1 N 3 O 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:
-1398.74298477
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7585
0.8179
0.4776
4.8519
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.2658
-150.6298
-137.5513
0.2446
0.3401
-2.4610
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1398.74305871
Eh
Zero-point correction
0.404630
Eh
Thermal correction to Energy
0.426854
Eh
Thermal correction to Enthalpy
0.427798
Eh
Thermal correction to Gibbs Free Energy
0.353226
Eh
Sum of electronic and zero-point Energies
-1398.338429
Eh
Sum of electronic and thermal Energies
-1398.316205
Eh
Sum of electronic and thermal Enthalpies
-1398.315261
Eh
Sum of electronic and thermal Free Energies
-1398.389832
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.5479
24.7241
39.1692
55.8463
79.6395
84.4629
130.6907
163.6325
186.1389
203.3080
213.4574
220.8593
225.2242
234.5163
237.5764
242.5111
246.4075
247.1175
250.5680
260.3735
292.1376
333.7840
370.6378
396.3602
400.3614
406.7521
409.3167
425.6039
437.5543
444.4404
457.2820
476.8732
484.8291
525.3351
529.8457
532.1923
625.2590
659.5160
689.7691
709.5850
737.2386
782.2168
795.2541
796.1628
803.9658
846.7165
850.0650
878.8357
879.7045
890.4773
905.6293
905.8128
916.0377
923.4558
936.3945
946.2807
971.5829
988.9061
991.6218
993.5285
1031.1761
1049.5039
1053.6329
1061.7749
1068.0725
1082.0448
1088.6426
1090.8319
1103.5867
1106.5039
1113.1111
1144.1814
1211.1337
1213.1679
1231.9896
1244.3646
1251.4976
1257.2302
1264.2454
1266.9013
1268.0482
1268.7499
1289.9642
1294.2157
1295.7711
1319.9560
1320.3026
1325.3023
1337.7574
1339.6369
1339.8714
1356.6815
1365.7362
1383.7223
1385.0645
1386.7450
1435.0322
1445.4717
1447.2801
1454.3070
1457.1290
1459.0998
1463.2288
1471.5753
1472.8077
1473.2999
1473.8145
1475.5070
1476.1941
1485.3915
1491.9524
1662.7492
2949.9285
2951.7934
2954.5049
2958.4493
2962.9432
2963.2757
2965.7705
2974.3051
2979.7251
3006.7515
3011.3142
3014.3193
3019.6474
3045.7669
3047.3716
3051.5541
3057.2161
3058.1268
3058.6946
3060.8151
3061.6694
3062.2396
3069.7162
3121.8703
3159.5876
3473.5157
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7883
0.6000
-0.4994
4.8515
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.0652
-150.7249
-137.4122
-1.3536
0.0790
1.9815
Report data
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