GENERAL INFO
Title:
/Optimized_Structures Center_of_Cluster_8_(R)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/34239
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:
-1407.07387050
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2946
2.4879
-0.4730
5.8691
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-188.3302
-164.4845
-162.6874
-7.7840
-4.6574
-3.6987
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1407.07387050
Eh
Zero-point correction
0.476181
Eh
Thermal correction to Energy
0.506603
Eh
Thermal correction to Enthalpy
0.507548
Eh
Thermal correction to Gibbs Free Energy
0.409712
Eh
Sum of electronic and zero-point Energies
-1407.521583
Eh
Sum of electronic and thermal Energies
-1407.491160
Eh
Sum of electronic and thermal Enthalpies
-1407.490216
Eh
Sum of electronic and thermal Free Energies
-1407.588052
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.5762
15.3942
23.6920
26.5420
35.1576
43.0582
45.2268
52.5757
72.7422
77.8720
85.4045
103.1461
107.8602
119.4085
122.7460
129.1019
131.3253
142.9625
151.9420
169.2397
178.6322
190.2848
199.2137
209.6388
232.9567
236.9197
261.7402
280.0476
295.7168
310.2989
327.0709
361.3713
391.2144
392.3119
400.2880
414.0383
419.5075
455.2549
457.7169
466.4560
495.0860
504.9941
505.7553
583.1374
585.5796
646.5845
653.9129
660.2768
685.0883
697.2692
712.2166
714.6273
716.6196
729.5892
739.6450
763.3690
804.9756
818.3465
823.7827
831.0597
835.5612
838.6849
846.8268
868.2618
881.2441
893.2127
905.4305
908.1891
912.9554
936.1434
959.1536
962.5142
982.7131
995.0511
998.4893
1011.0058
1011.1153
1030.5850
1038.5678
1043.4218
1051.1413
1062.0789
1070.4786
1085.1750
1091.4375
1133.4632
1137.8888
1145.0340
1169.6613
1190.5522
1198.8855
1199.9821
1211.1501
1225.8869
1227.8289
1230.1636
1239.5857
1251.9334
1278.4552
1294.3148
1315.7757
1329.3116
1336.6904
1338.3325
1340.6806
1350.1778
1350.7579
1374.2321
1376.7215
1394.3913
1408.3607
1411.8252
1428.6322
1432.2933
1446.5561
1468.9335
1489.0878
1492.9693
1495.3044
1496.5866
1503.6771
1506.5821
1516.5532
1522.8750
1523.2446
1526.1544
1530.6482
1536.3137
1544.0588
1544.9725
1585.0963
1593.1436
1602.5723
1622.3262
1976.6995
2984.1429
2996.9621
3005.0909
3005.9871
3013.2900
3014.6011
3021.2762
3022.0637
3024.8889
3067.2553
3080.8979
3084.4589
3086.1017
3088.9350
3091.1319
3092.4298
3092.7439
3102.7182
3118.2856
3129.1166
3138.3919
3139.1188
3140.7100
3147.7597
3149.9613
3159.3918
3174.0517
3174.8335
3190.7307
3599.5716
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2946
2.4879
-0.4730
5.8691
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-188.3302
-164.4845
-162.6874
-7.7840
-4.6574
-3.6987
Report data
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