GENERAL INFO
Title:
/Optimized_Structures Center_of_Cluster_6_(R)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/34241
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:
-1407.07512313
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2623
2.1097
-2.2999
3.1320
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.7701
-162.8236
-168.2455
-1.3240
-13.2620
-0.6155
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1407.07512313
Eh
Zero-point correction
0.476579
Eh
Thermal correction to Energy
0.506453
Eh
Thermal correction to Enthalpy
0.507397
Eh
Thermal correction to Gibbs Free Energy
0.414363
Eh
Sum of electronic and zero-point Energies
-1407.529476
Eh
Sum of electronic and thermal Energies
-1407.499602
Eh
Sum of electronic and thermal Enthalpies
-1407.498658
Eh
Sum of electronic and thermal Free Energies
-1407.591693
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.1854
27.0420
29.0344
45.2139
48.7834
52.8128
62.4980
67.0411
79.1932
82.0363
94.6408
103.2691
112.2278
121.6943
128.1553
135.8610
139.2478
149.7160
163.6643
188.3355
197.8708
205.6713
212.8417
223.9489
239.1451
243.6247
271.9656
292.3102
295.9523
329.4835
345.4279
357.3211
371.9499
388.0527
398.1373
403.2119
412.3425
447.7722
461.9373
488.3672
489.4358
511.0150
518.3325
563.1617
625.1369
639.2515
646.4515
653.4021
661.3772
716.1483
720.0992
725.5450
729.2739
731.8201
766.7379
788.6741
791.3548
802.5945
807.2137
826.6915
835.1156
841.3065
850.2011
868.4706
878.1284
884.1719
896.5916
912.8856
916.4568
918.6768
938.9836
980.0941
986.8728
990.4407
998.2803
1008.4994
1011.1222
1013.5357
1035.2359
1037.7420
1054.6314
1061.3044
1092.1933
1095.0253
1119.9792
1126.0179
1135.9865
1144.9543
1169.3165
1192.5243
1198.3692
1202.5395
1208.0935
1210.2220
1230.1057
1233.6195
1235.2474
1249.7155
1253.3003
1286.1733
1295.9792
1316.5252
1337.1497
1338.5860
1343.1883
1343.4573
1376.0709
1380.5125
1381.7587
1395.1084
1407.0400
1417.3727
1435.5149
1443.1982
1443.6487
1468.6861
1488.0229
1493.9726
1495.1222
1499.9510
1503.6885
1505.0743
1516.2825
1518.6682
1524.4647
1526.8705
1528.5562
1530.7816
1541.1079
1552.1647
1584.3189
1590.6845
1599.9424
1619.8330
1979.0678
2976.6979
2991.6595
2992.4643
2995.7388
3002.9206
3008.4862
3010.1918
3014.0707
3038.2793
3055.3234
3066.5924
3070.8203
3082.8993
3085.7365
3087.9672
3089.1636
3090.0489
3097.2124
3109.6264
3136.8426
3140.5935
3146.1530
3147.2287
3149.2495
3154.2078
3163.8319
3174.6817
3176.1969
3192.3161
3568.5838
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2623
2.1097
-2.2999
3.1320
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.7701
-162.8236
-168.2455
-1.3240
-13.2619
-0.6155
Report data
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