GENERAL INFO
Title:
000111625
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88405
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 33 Cl 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:
-1240.81869246
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3663
2.3220
-1.1574
2.6202
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.2581
-145.3656
-137.3875
11.9681
-3.9885
7.7140
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1240.81856963
Eh
Zero-point correction
0.478580
Eh
Thermal correction to Energy
0.502607
Eh
Thermal correction to Enthalpy
0.503551
Eh
Thermal correction to Gibbs Free Energy
0.421390
Eh
Sum of electronic and zero-point Energies
-1240.339989
Eh
Sum of electronic and thermal Energies
-1240.315963
Eh
Sum of electronic and thermal Enthalpies
-1240.315019
Eh
Sum of electronic and thermal Free Energies
-1240.397180
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-17.1054
-5.7373
15.8939
22.4224
36.6497
50.5677
54.3713
62.2878
85.4024
92.4516
93.9087
103.3907
124.2232
125.7127
127.2886
145.5431
149.8265
152.7929
154.0454
196.3114
227.9078
247.6741
257.4808
278.2370
296.6964
307.8438
348.6082
390.7141
414.8754
424.7499
444.3244
479.9234
482.8877
506.8273
558.3172
580.2556
657.5167
717.4551
719.8383
724.6220
727.3657
734.8627
741.3296
755.3996
755.5788
784.5378
830.5082
840.6657
879.1309
888.0005
900.3713
914.0347
928.2049
944.7897
964.1351
979.3144
981.6543
987.2385
999.2192
1017.2012
1021.4418
1026.1329
1046.7413
1048.4064
1067.7327
1074.0331
1079.7782
1081.0429
1083.3438
1085.0810
1106.5622
1123.0396
1144.2591
1170.0520
1179.8545
1198.4728
1201.8037
1218.1455
1224.9153
1229.6414
1241.5304
1249.5652
1254.4310
1261.0545
1270.0788
1276.7171
1280.8218
1282.2466
1285.7444
1289.1508
1294.1369
1296.3922
1299.0036
1307.2821
1325.6191
1341.4029
1350.5367
1353.4249
1357.0051
1357.2659
1378.5213
1388.4358
1397.8610
1413.5676
1458.2515
1458.7111
1459.5754
1461.6669
1462.0122
1464.3283
1466.1194
1470.2150
1471.1033
1475.0953
1476.7732
1479.8999
1483.6571
1484.2192
1487.6159
1488.6987
1499.1657
1580.9394
1623.0180
2947.6589
2948.0374
2948.9621
2950.4133
2951.1481
2954.3811
2958.6868
2963.0444
2967.1111
2968.2861
2970.5740
2971.2451
2977.7181
2980.5565
2983.2667
2987.0833
2992.6394
3000.6071
3009.7373
3016.6014
3024.6779
3033.4386
3040.7156
3048.0702
3049.4298
3067.2318
3067.5224
3069.5742
3085.8852
3110.7029
3114.4217
3139.1693
3147.1696
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4474
-2.4768
-0.7295
2.6204
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.0310
-145.9956
-134.9428
12.5654
1.9570
-5.6165
Report data
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