GENERAL INFO
Title:
000021754
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/14120
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 17 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:
-1477.61475144
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8599
1.3052
-0.6724
3.2147
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.1369
-108.5220
-98.2939
-6.5470
-4.7245
-8.1075
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1477.61477262
Eh
Zero-point correction
0.253872
Eh
Thermal correction to Energy
0.271495
Eh
Thermal correction to Enthalpy
0.272439
Eh
Thermal correction to Gibbs Free Energy
0.205793
Eh
Sum of electronic and zero-point Energies
-1477.360901
Eh
Sum of electronic and thermal Energies
-1477.343278
Eh
Sum of electronic and thermal Enthalpies
-1477.342333
Eh
Sum of electronic and thermal Free Energies
-1477.408979
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.2259
34.8107
39.0464
49.2862
62.5207
72.0443
93.5902
134.4982
150.6778
181.1275
207.1779
212.4821
227.6499
240.3442
250.9638
299.4741
316.3471
325.4838
335.8186
359.1593
385.4973
420.0292
433.5170
530.3934
591.9580
647.1363
663.7876
701.2915
795.5899
800.9725
854.2784
866.0451
876.0185
912.4544
914.1090
1005.0555
1006.3956
1014.6252
1047.4962
1091.3629
1108.7404
1130.8496
1138.6054
1139.6641
1143.0630
1178.5352
1200.5755
1222.7461
1241.4906
1249.4935
1284.8378
1332.2871
1336.7169
1348.8690
1356.6873
1365.0089
1391.8601
1394.8174
1398.4269
1407.2663
1451.4784
1456.0396
1456.8241
1462.2439
1463.9599
1469.2229
1472.8072
1477.0700
1490.7822
1628.8487
2993.4616
2994.9536
2995.5587
3012.2420
3021.7751
3025.6475
3056.1684
3059.8560
3070.3815
3087.9771
3088.4762
3092.6880
3100.1438
3106.7965
3112.2910
3117.6279
3118.2452
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8332
-1.3841
-0.6247
3.2145
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.9972
-107.8075
-97.4365
-8.1512
4.4796
7.4252
Report data
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