GENERAL INFO
Title:
000109316
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85432
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 33 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:
-1238.84542393
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5880
1.4738
1.7405
2.3553
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.8203
-126.3580
-127.7189
-19.9462
-14.3294
-1.3069
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1238.84544418
Eh
Zero-point correction
0.463242
Eh
Thermal correction to Energy
0.489089
Eh
Thermal correction to Enthalpy
0.490033
Eh
Thermal correction to Gibbs Free Energy
0.401600
Eh
Sum of electronic and zero-point Energies
-1238.382203
Eh
Sum of electronic and thermal Energies
-1238.356355
Eh
Sum of electronic and thermal Enthalpies
-1238.355411
Eh
Sum of electronic and thermal Free Energies
-1238.443844
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.0208
18.5326
25.8380
33.5575
43.0217
47.4485
59.1241
65.8252
75.6853
83.8101
96.4163
104.8622
110.9978
122.4399
127.4930
137.6535
141.4991
150.5286
160.0638
162.0232
172.9677
201.8698
223.3211
229.6699
256.5719
295.3197
338.2323
353.7826
392.1374
416.1972
451.0452
470.7963
497.9028
506.9729
579.5100
668.4000
721.0872
722.4352
726.5261
736.0939
753.5175
779.7084
815.0995
846.3152
857.6155
888.9043
893.2599
905.8127
920.3132
953.0761
955.8841
979.6472
989.6210
999.0742
1010.2113
1032.2280
1033.6420
1035.0741
1045.6114
1059.9342
1071.0015
1073.7271
1081.1930
1083.5018
1084.1095
1089.8864
1102.8531
1126.2714
1145.7786
1156.0854
1180.8428
1189.0512
1199.5870
1204.4319
1222.8213
1230.7953
1232.9769
1246.6460
1254.3276
1257.3827
1267.1475
1276.9958
1281.1652
1281.4209
1285.0942
1290.1599
1293.9050
1298.6258
1299.7592
1303.0140
1307.8314
1327.7936
1340.8810
1347.9425
1356.1637
1357.7605
1360.1670
1362.2138
1375.2430
1389.9992
1413.7443
1442.9707
1457.1892
1459.2100
1459.2850
1462.3056
1462.6318
1465.1164
1467.5863
1470.7019
1474.4119
1477.4005
1478.5796
1482.5169
1485.8759
1488.2158
1491.9101
2909.9185
2932.8764
2942.9224
2948.2734
2948.4420
2950.0388
2950.2853
2952.2060
2953.0373
2956.4538
2959.3035
2960.7589
2964.5964
2967.7990
2971.4385
2981.3957
2983.8111
2987.3653
2989.8717
2992.2602
2998.6434
3007.2029
3014.3563
3017.2247
3027.0800
3035.8314
3042.5161
3042.7857
3056.6219
3068.0485
3069.9593
3122.2221
3564.5653
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6089
1.3380
-1.8402
2.3553
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.8340
-125.2932
-127.9607
18.0072
-14.8246
0.7965
Report data
This HTML file