GENERAL INFO
Title:
000054221
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34907
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 17 Cl 1 O 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1228.30950805
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2255
0.6637
-1.1750
1.8229
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.9157
-106.9579
-111.3157
-11.0220
-12.1006
-2.4990
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1228.30950969
Eh
Zero-point correction
0.279089
Eh
Thermal correction to Energy
0.297612
Eh
Thermal correction to Enthalpy
0.298556
Eh
Thermal correction to Gibbs Free Energy
0.227981
Eh
Sum of electronic and zero-point Energies
-1228.030421
Eh
Sum of electronic and thermal Energies
-1228.011898
Eh
Sum of electronic and thermal Enthalpies
-1228.010953
Eh
Sum of electronic and thermal Free Energies
-1228.081529
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2016
20.7018
25.0591
42.5394
45.9101
77.1810
89.0822
116.1389
137.2118
143.5369
148.7404
238.8531
243.7008
263.3087
273.2624
326.7689
335.6193
359.7688
363.0231
408.9340
414.1154
461.4776
475.0453
519.5406
533.5353
581.3951
628.0048
638.2050
686.5943
702.7374
719.1502
730.1568
752.2837
769.8874
800.0870
815.5719
830.4077
835.1877
851.9113
917.5115
945.5165
949.1829
965.7647
996.0521
1000.7130
1014.4201
1044.6418
1056.3436
1064.5736
1069.0377
1071.9076
1076.6862
1093.7891
1123.5780
1137.3520
1182.9912
1204.6024
1217.3528
1225.5124
1235.5071
1266.1214
1281.4111
1292.2585
1295.9931
1301.1592
1316.1191
1331.2418
1350.3378
1360.0431
1365.3652
1377.3153
1396.3823
1454.5454
1464.2505
1466.2369
1469.5280
1477.3129
1479.4413
1488.5886
1587.7323
1601.0415
1646.8849
2955.3649
2968.2389
2972.4497
2982.2090
2997.9029
3001.9953
3019.2746
3035.5543
3051.0673
3067.4756
3069.2384
3126.1706
3128.6828
3166.8721
3170.0352
3185.8404
3523.2287
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2311
-0.5037
-1.2463
1.8228
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.4068
-107.2076
-110.8279
-11.5803
11.0564
2.8693
Report data
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