GENERAL INFO
Title:
/Optimized_Structures Center_of_Cluster_4_(R)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/34243
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:
-1407.07254703
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9728
-0.5835
-1.7833
2.7226
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.4249
-171.4747
-162.5495
2.7645
-20.4050
0.3435
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1407.07254703
Eh
Zero-point correction
0.476581
Eh
Thermal correction to Energy
0.506580
Eh
Thermal correction to Enthalpy
0.507524
Eh
Thermal correction to Gibbs Free Energy
0.410733
Eh
Sum of electronic and zero-point Energies
-1407.521055
Eh
Sum of electronic and thermal Energies
-1407.491056
Eh
Sum of electronic and thermal Enthalpies
-1407.490112
Eh
Sum of electronic and thermal Free Energies
-1407.586903
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.8216
12.3107
23.5996
27.6589
28.9534
40.3735
49.2689
54.1292
62.5669
75.4338
76.8575
103.0652
106.0640
128.2645
137.6014
140.8840
148.1889
164.0513
176.1236
186.4086
203.9350
207.2886
219.1846
222.8978
235.8313
257.8881
274.2551
285.7758
293.1996
323.2832
348.5290
358.5514
383.2723
394.6626
405.6006
409.1702
417.1294
455.8102
469.5243
487.6687
507.4492
510.7891
522.8265
569.2130
646.8889
650.9032
653.0070
661.2734
698.0341
713.6069
716.9006
717.3618
725.9541
754.6784
755.9609
762.6990
779.4576
808.3196
820.0478
825.1793
833.9867
836.9942
841.9586
860.4496
864.0084
878.4773
895.3448
913.1124
915.6580
923.1348
951.4785
961.6335
977.7216
989.6821
996.9894
1010.8719
1011.2857
1018.6411
1033.9291
1038.4465
1051.9327
1063.3025
1064.6858
1091.1248
1100.5206
1114.2065
1132.2203
1141.4631
1169.2073
1189.1536
1197.2570
1199.5398
1200.1885
1206.7894
1226.4987
1230.9571
1248.6857
1250.3377
1257.8043
1284.8031
1293.3493
1323.8713
1328.1816
1335.0502
1336.9215
1344.4198
1370.6542
1374.3323
1374.5937
1397.1384
1405.5832
1411.0572
1424.0877
1443.1009
1444.0547
1468.3159
1490.0258
1495.6873
1496.9431
1504.1397
1505.8010
1515.8256
1523.6730
1524.8469
1525.1893
1528.7491
1532.6986
1533.3959
1540.0860
1544.4266
1584.6690
1592.0039
1601.6662
1620.2685
1984.0924
2998.1112
2998.5187
3001.5294
3004.7218
3005.8929
3014.9683
3015.2651
3022.9258
3045.4336
3055.1193
3065.7928
3082.6152
3084.6293
3085.2190
3088.7195
3090.1074
3090.8319
3095.6455
3102.7965
3134.3324
3137.1198
3140.5776
3147.6661
3148.3875
3149.3252
3158.4660
3173.1277
3175.2450
3192.9630
3588.8600
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9728
-0.5835
-1.7833
2.7226
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.4249
-171.4747
-162.5495
2.7645
-20.4050
0.3435
Report data
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