GENERAL INFO
Title:
/Optimized_Structures Center_of_Cluster_5_(R)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/34242
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Villar-Yanez, Alba
Formula:
C23H30O3Si
Calculation type:
Geometry optimization Minimum
Method(s):
RB2PLYP-FC - Grimme-D3(BJ)
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1407.07492476
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6889
0.1244
4.9688
5.6511
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.4484
-146.4138
-186.2575
-12.5079
1.2925
-5.6310
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1407.07492476
Eh
Zero-point correction
0.476603
Eh
Thermal correction to Energy
0.506594
Eh
Thermal correction to Enthalpy
0.507538
Eh
Thermal correction to Gibbs Free Energy
0.411876
Eh
Sum of electronic and zero-point Energies
-1407.523282
Eh
Sum of electronic and thermal Energies
-1407.493291
Eh
Sum of electronic and thermal Enthalpies
-1407.492347
Eh
Sum of electronic and thermal Free Energies
-1407.588009
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.5207
15.9087
29.3000
34.1391
41.5386
48.7931
53.7435
59.8642
61.4260
72.0966
85.8082
98.5176
104.4869
130.3585
132.1697
140.6866
160.2391
175.2150
175.7752
186.4214
192.5143
204.5768
210.1603
225.8622
231.8365
239.3760
254.4838
272.3537
312.9664
333.5294
344.4545
352.3673
380.2948
382.8099
391.4287
395.1989
412.4383
447.1439
456.2002
489.4600
503.0709
512.0023
542.5205
566.5984
639.3126
646.1855
655.3944
662.2618
690.0055
713.9736
714.6349
719.0259
720.4975
726.5674
747.5355
771.5813
784.1843
811.4724
823.8413
828.7344
832.4708
842.5293
858.0747
865.3590
876.5351
888.4405
898.5906
905.4292
912.8817
963.9489
964.1804
967.1588
987.0319
994.8484
1009.9766
1011.3979
1017.8901
1035.5618
1036.0952
1045.4595
1051.3638
1052.5429
1056.9174
1085.6503
1090.4913
1131.5117
1141.2075
1152.7135
1169.2800
1196.9628
1200.2905
1201.1941
1207.8115
1210.5933
1227.6504
1233.1456
1245.9756
1254.1191
1261.6687
1284.3774
1292.7333
1325.2643
1333.9979
1334.1617
1337.7558
1340.0163
1347.2535
1371.2033
1376.2586
1392.5996
1404.9706
1417.5799
1435.3005
1442.0782
1442.9469
1467.5833
1488.2075
1493.7143
1494.3613
1497.0437
1505.8694
1509.1594
1518.4555
1519.8308
1524.8001
1529.9269
1531.0033
1532.8746
1542.7506
1547.3356
1583.6460
1593.0121
1599.6758
1623.5404
1982.2606
2984.9001
2994.0099
2996.4602
2997.9289
3004.5942
3009.0585
3010.3064
3014.7360
3036.8827
3054.5587
3058.7159
3066.4023
3073.8810
3086.1683
3089.2657
3089.7388
3091.3782
3102.7962
3103.4074
3136.4602
3138.2911
3139.5145
3148.5048
3151.4537
3160.7287
3161.5270
3175.2391
3175.5193
3194.4251
3582.5238
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6889
0.1244
4.9688
5.6511
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.4484
-146.4138
-186.2575
-12.5079
1.2925
-5.6310
Report data
This HTML file