GENERAL INFO
Title:
000110516
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88989
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 27 Cl 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:
-1463.62360656
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6182
0.1584
2.7957
3.2342
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.0253
-151.9136
-160.3029
-8.3802
12.1754
-2.5173
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1463.62349417
Eh
Zero-point correction
0.431287
Eh
Thermal correction to Energy
0.457032
Eh
Thermal correction to Enthalpy
0.457976
Eh
Thermal correction to Gibbs Free Energy
0.369843
Eh
Sum of electronic and zero-point Energies
-1463.192208
Eh
Sum of electronic and thermal Energies
-1463.166462
Eh
Sum of electronic and thermal Enthalpies
-1463.165518
Eh
Sum of electronic and thermal Free Energies
-1463.253651
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-30.4390
3.7054
16.5292
29.8051
32.8307
46.0277
54.6858
57.4874
64.5735
84.9915
104.3568
109.0071
130.9988
136.0125
137.8955
147.2664
161.1487
179.5460
202.8134
213.2066
228.4989
231.5027
261.3381
291.9252
305.9657
337.1050
350.6151
384.5332
395.4379
403.1345
414.2146
446.6325
453.7801
459.4958
465.0814
507.5976
526.0589
593.1392
613.4256
626.2552
657.8769
683.6344
698.7198
718.1105
722.9970
735.8395
737.5887
756.9445
764.2313
768.5022
809.5264
815.7142
858.6429
868.4938
877.1192
884.6978
887.9262
926.3826
945.9770
947.6686
980.3664
987.9358
990.0672
990.4844
998.6574
1003.8897
1011.5098
1027.3308
1037.6624
1051.2770
1068.0283
1076.7938
1078.5931
1080.7944
1085.0596
1096.5074
1120.1919
1167.1880
1173.3897
1183.4795
1186.2743
1206.2823
1207.1126
1213.3758
1237.6726
1244.9646
1247.3125
1269.6171
1272.7781
1278.4680
1279.5881
1284.6100
1290.1997
1293.6607
1295.9478
1310.8616
1318.0067
1332.2949
1346.3846
1352.0346
1353.1740
1386.4018
1387.9284
1389.1176
1407.3339
1435.2432
1458.6665
1459.0011
1462.9986
1463.4214
1465.0634
1468.7471
1474.8421
1477.2443
1478.0738
1480.9038
1486.0083
1487.8691
1536.8848
1569.5845
1589.8689
1609.1784
1614.5251
2948.3627
2949.2950
2950.6986
2953.9586
2960.3022
2966.6846
2967.9886
2971.3653
2980.9585
2982.2246
2987.1211
2995.3725
3006.4098
3017.3562
3027.8194
3038.6248
3049.2542
3068.0665
3070.0039
3126.9490
3137.5164
3146.6515
3149.1403
3152.7637
3159.0519
3168.9189
3486.0905
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5240
0.6409
-2.7799
3.2343
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.3138
-153.4636
-160.7614
5.8212
13.9128
3.6796
Report data
This HTML file