GENERAL INFO
Title:
E003
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200463
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C13H26O2
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
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
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-660.967592763
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-660.967592763
Eh
Zero-point correction
0.372852
Eh
Thermal correction to Energy
0.391606
Eh
Thermal correction to Enthalpy
0.392550
Eh
Thermal correction to Gibbs Free Energy
0.322737
Eh
Sum of electronic and zero-point Energies
-660.594741
Eh
Sum of electronic and thermal Energies
-660.575987
Eh
Sum of electronic and thermal Enthalpies
-660.575042
Eh
Sum of electronic and thermal Free Energies
-660.644856
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-4.9848
17.2713
25.5203
37.0493
46.7522
71.7167
81.7132
91.8181
126.7336
135.0015
138.0528
147.5937
160.2992
163.6293
166.4491
188.2201
220.1741
253.7870
297.1045
313.1367
358.2526
415.4033
459.4057
497.3776
525.6372
575.6338
719.2775
720.4480
721.2183
723.6713
737.3454
766.8314
810.9205
864.3405
910.1808
922.8576
925.8686
981.7036
1022.3514
1034.1451
1034.6536
1042.8329
1062.2686
1078.2126
1087.3336
1096.6769
1097.6681
1098.2072
1118.3448
1120.5581
1161.2750
1163.2029
1185.8061
1193.0985
1198.4719
1216.7754
1220.6097
1245.9100
1252.1345
1277.6395
1280.0987
1300.9900
1311.1067
1312.6067
1314.1021
1316.6552
1318.9687
1319.9377
1344.6703
1372.8572
1389.5050
1396.0085
1403.7099
1417.7331
1427.2609
1431.0507
1431.2729
1433.2789
1433.8012
1435.8509
1437.3213
1443.2804
1446.3110
1447.1895
1450.8990
1458.0119
1463.3360
1466.3871
1468.4726
1469.8401
1847.1990
3002.0790
3002.7014
3003.6329
3004.9818
3005.9311
3007.7753
3009.7069
3016.8197
3028.5242
3033.5242
3043.7686
3045.5246
3048.0319
3051.0037
3055.3288
3060.5059
3066.8145
3072.3881
3076.3437
3078.2934
3089.7065
3104.9228
3132.7900
3143.1636
3161.1871
3201.4484
Report data
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