GENERAL INFO
Title:
000059571
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37663
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 29 Cl 2 N 1 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:
-1674.99786907
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2765
0.5777
-0.4953
3.3637
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.3981
-130.3201
-152.8294
2.2056
-0.0251
5.5291
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1674.99783143
Eh
Zero-point correction
0.415447
Eh
Thermal correction to Energy
0.440823
Eh
Thermal correction to Enthalpy
0.441767
Eh
Thermal correction to Gibbs Free Energy
0.352260
Eh
Sum of electronic and zero-point Energies
-1674.582385
Eh
Sum of electronic and thermal Energies
-1674.557009
Eh
Sum of electronic and thermal Enthalpies
-1674.556065
Eh
Sum of electronic and thermal Free Energies
-1674.645571
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.5538
11.5289
22.8770
27.1477
32.6096
47.4697
54.9520
62.0668
69.1699
78.4504
86.9192
93.6054
102.0983
111.2718
123.6754
154.4025
182.8892
195.4389
202.2169
211.8626
223.1492
230.1592
236.8607
255.9263
267.8055
275.9596
305.8222
352.9140
396.0806
414.0960
430.6540
485.1747
508.2817
589.3844
629.6805
651.4170
665.2633
723.1819
741.5685
771.5653
774.0320
780.0893
805.5282
831.2271
834.8937
864.3025
893.4307
914.1155
927.7694
936.0811
964.5089
981.8817
995.0478
1004.3025
1028.9041
1038.5463
1044.7872
1058.9504
1066.4395
1069.6323
1077.7362
1084.9756
1113.0599
1117.1590
1125.6214
1131.8109
1135.3124
1148.3291
1200.6334
1209.9402
1211.2094
1238.3218
1243.1089
1247.1226
1256.9350
1266.4688
1270.2310
1272.3395
1283.9692
1287.4550
1289.2333
1302.8606
1313.3730
1324.2872
1345.2392
1348.5492
1354.7069
1357.1196
1362.7410
1369.8589
1377.3138
1391.0206
1391.2353
1397.2533
1448.7998
1450.6744
1459.8841
1465.0678
1468.4556
1470.8538
1474.4516
1475.3321
1477.5771
1477.8769
1479.6347
1481.7619
1485.1360
1486.3756
1493.1413
2903.0278
2941.8998
2943.2450
2960.1833
2967.6511
2969.5955
2972.8062
2973.2403
2975.3320
2975.5337
2980.1504
2989.9758
3008.2294
3013.2270
3018.8569
3029.2248
3033.8203
3044.8169
3048.5307
3052.8043
3055.1821
3059.2423
3062.1304
3071.3311
3073.5379
3074.4731
3075.5737
3147.0919
3154.1328
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2228
-0.7573
0.5960
3.3638
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.4375
-147.7527
-135.0208
-1.5980
-0.1146
10.9633
Report data
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