GENERAL INFO
Title:
000108705
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85812
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 33 Cl 1 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:
-1468.15903822
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2949
-1.9453
1.7755
2.6502
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.4248
-170.1186
-166.0423
-2.9325
-3.5909
2.5807
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1468.15898837
Eh
Zero-point correction
0.506968
Eh
Thermal correction to Energy
0.534074
Eh
Thermal correction to Enthalpy
0.535018
Eh
Thermal correction to Gibbs Free Energy
0.445262
Eh
Sum of electronic and zero-point Energies
-1467.652021
Eh
Sum of electronic and thermal Energies
-1467.624914
Eh
Sum of electronic and thermal Enthalpies
-1467.623970
Eh
Sum of electronic and thermal Free Energies
-1467.713726
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-15.2926
9.2219
14.4415
26.1258
32.7889
42.2744
44.8083
52.8865
60.0215
71.6101
100.1563
103.2806
115.2710
119.0604
137.5704
157.0971
162.9104
177.9807
200.9620
225.4690
225.8746
232.9420
237.1899
258.9679
268.8252
299.8127
317.3495
321.3399
341.3804
399.7316
405.9039
410.5888
434.8512
447.2804
466.2773
483.2763
515.4181
518.4877
536.0956
570.1381
598.8738
611.3192
649.8855
691.0494
710.5960
722.5176
724.3695
734.5333
741.9714
754.9764
760.2309
781.6628
792.8285
806.1196
811.9830
833.4718
837.4313
866.1666
872.9265
888.5589
896.4430
907.1273
926.0084
933.8554
954.8774
965.4878
971.5329
981.8979
985.8847
986.6284
992.3862
1009.2518
1019.4132
1020.6259
1030.8406
1053.8935
1068.1845
1073.7780
1077.9009
1083.1893
1088.5116
1096.8330
1114.7071
1116.8125
1121.2895
1148.6723
1163.2952
1170.2286
1173.8218
1177.7168
1193.3532
1197.2349
1204.4296
1238.1864
1242.5726
1244.1050
1257.2124
1262.5746
1270.7670
1281.1081
1284.7637
1285.9323
1289.2981
1297.9575
1307.5288
1309.9390
1315.9024
1321.5587
1341.9411
1347.3005
1350.1460
1354.1880
1360.9214
1363.5309
1370.3045
1385.3323
1385.7616
1429.9935
1443.4646
1446.7153
1459.5024
1461.8048
1462.4679
1465.0676
1467.3988
1468.4944
1470.3375
1471.3975
1473.4098
1475.0960
1478.1521
1483.4662
1487.2237
1488.4916
1571.0736
1594.8387
1597.9876
1612.6773
2945.2721
2946.7049
2953.0234
2953.7465
2956.5948
2960.1210
2965.0237
2965.9031
2969.4815
2972.9237
2975.5088
2984.5013
2989.2577
2996.5460
2999.8035
3002.0303
3012.4305
3017.3625
3025.4565
3034.1175
3037.3053
3044.2138
3053.9687
3063.6642
3071.2558
3129.7044
3132.8149
3139.7199
3150.2808
3155.4900
3164.0198
3168.5904
3175.0610
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2191
2.1405
1.5480
2.6506
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.4204
-170.7089
-165.1735
-2.1688
3.9337
-1.7576
Report data
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