GENERAL INFO
Title:
000112824
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87883
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 28
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:
-701.739341054
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0179
0.1153
0.0335
0.1214
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.6790
-115.4759
-107.8712
2.5205
-0.7151
2.3859
JOB
|
Energies
Energy
Value
Units
SCF Done:
-701.739315672
Eh
Zero-point correction
0.413356
Eh
Thermal correction to Energy
0.432579
Eh
Thermal correction to Enthalpy
0.433523
Eh
Thermal correction to Gibbs Free Energy
0.362302
Eh
Sum of electronic and zero-point Energies
-701.325959
Eh
Sum of electronic and thermal Energies
-701.306736
Eh
Sum of electronic and thermal Enthalpies
-701.305792
Eh
Sum of electronic and thermal Free Energies
-701.377014
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.3759
25.3702
30.3525
43.3336
60.1558
78.3892
89.3030
115.2681
127.1658
131.8503
185.8267
217.0866
226.6912
230.0018
236.6956
283.3802
322.9585
347.2424
361.8555
405.3509
425.3460
427.6597
443.3610
467.7941
486.9999
552.2699
602.4467
638.1520
720.9415
736.9746
741.5181
760.9206
785.4236
785.5069
801.7008
827.8526
839.4784
847.1185
861.9952
873.8579
887.7429
892.5759
893.1002
918.8787
954.1564
968.5179
972.7122
990.4128
1008.9190
1012.0900
1016.5464
1050.1687
1053.0143
1063.1982
1067.7160
1069.2706
1077.4172
1113.6057
1113.8571
1118.7891
1140.7226
1179.3503
1190.4050
1190.6085
1211.4802
1218.1196
1225.4406
1231.8777
1238.9774
1257.9728
1262.8517
1273.6532
1279.3265
1282.2892
1285.7020
1290.1687
1304.0689
1318.9724
1323.3139
1327.9827
1334.4093
1340.9731
1344.1967
1345.1314
1351.6567
1355.1003
1383.5356
1388.6548
1412.9240
1460.4771
1461.8977
1462.3116
1463.8291
1464.7322
1468.2434
1469.8867
1475.7882
1476.7737
1477.5314
1484.0485
1488.3299
1504.8149
1579.9409
1623.1295
2948.7627
2949.1936
2954.4323
2962.9764
2963.3168
2964.0793
2965.1328
2965.5513
2966.9151
2971.3420
2971.3791
2975.3432
2985.2628
3000.1674
3013.6923
3022.4472
3024.8148
3028.9725
3030.2844
3032.5095
3042.3280
3045.9004
3067.8597
3069.8874
3104.2173
3105.8550
3126.9121
3133.6850
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0178
0.1172
-0.0250
0.1212
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.6895
-115.0860
-108.2564
-2.4987
-0.9017
-2.9089
Report data
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